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ANALYTICONDISCOVERY-ZINC04277985

 MMsINC code: MMs00035499
Type: Neutral
Formula: C29H28FN5O5S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)c
1cc(F)ccc1)c1ccccc1
InChI:   InChI=1/C29H28FN5O5S/c30-21-8-6-7-19(15-21)29(38)34-13-14-35(41(39,40)22-9-2-1-3-10-22)26(18-34)28(37)33-25(27(31)36)16-20-17-32-24-12-5-4-11-23(20)24/h1-12,15,17,25-26,32H,13-14,16,18H2,(H2,31,36)(H,33,37)/t25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 577.637 g/mol  logS: -6.14714  SlogP: 2.03507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217286  Sterimol/B1: 3.85257  Sterimol/B2: 4.18222  Sterimol/B3: 5.4458
  Sterimol/B4: 8.47941  Sterimol/L: 15.226 
 
 Surface and Volume Properties
  Accessible surface: 748.948  Positive charged surface: 430.453  Negative charged surface: 316.187  Volume: 507.75
  Hydrophobic surface: 558.381  Hydrophilic surface: 190.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.