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IFLAB-ZINC01196123

 MMsINC code: MMs01983574
Type: Neutral
Formula: C25H24N4O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)Nc1ccccc1-c1[nH]c2c(n1)ccc
c2
InChI:   InChI=1/C25H24N4O3S/c30-25(18-12-14-19(15-13-18)33(31,32)29-16-6-1-7-17-29)28-21-9-3-2-8-20(21)24-26-22-10-4-5-11-23(22)27-24/h2-5,8-15H,1,6-7,16-17H2,(H,26,27)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.558 g/mol  logS: -7.12794  SlogP: 4.6568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410024  Sterimol/B1: 2.93205  Sterimol/B2: 3.33353  Sterimol/B3: 5.15603
  Sterimol/B4: 10.3953  Sterimol/L: 18.2925 
 
 Surface and Volume Properties
  Accessible surface: 716.967  Positive charged surface: 418.127  Negative charged surface: 298.84  Volume: 422.5
  Hydrophobic surface: 607.918  Hydrophilic surface: 109.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.