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ANALYTICONDISCOVERY-ZINC04147962

 MMsINC code: MMs00029225
Type: Neutral
Formula: C27H27FN4O6S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1cccnc1)C(OC)=O)C(=O)c1cc(F)ccc
1)c1ccccc1
InChI:   InChI=1/C27H27FN4O6S/c1-38-27(35)23(15-19-7-6-12-29-17-19)30-25(33)24-18-31(26(34)20-8-5-9-21(28)16-20)13-14-32(24)39(36,37)22-10-3-2-4-11-22/h2-12,16-17,23-24H,13-15,18H2,1H3,(H,30,33)/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.599 g/mol  logS: -4.72871  SlogP: 1.63647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10683  Sterimol/B1: 2.53234  Sterimol/B2: 3.91879  Sterimol/B3: 4.5748
  Sterimol/B4: 12.2935  Sterimol/L: 16.5287 
 
 Surface and Volume Properties
  Accessible surface: 740.966  Positive charged surface: 471.333  Negative charged surface: 269.634  Volume: 481.25
  Hydrophobic surface: 638.878  Hydrophilic surface: 102.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.