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CHEMBRIDGE-ZINC02867835

 MMsINC code: MMs00729820
Type: Neutral
Formula: C31H26N4O5S
SMILES:   s1c(C(=O)Nc2ccccc2OC)c(C)c(C(OC)=O)c1NC(=O)c1cc(nc2c1cc(cc2)
C)-c1cccnc1
InChI:   InChI=1/C31H26N4O5S/c1-17-11-12-22-20(14-17)21(15-24(33-22)19-8-7-13-32-16-19)28(36)35-30-26(31(38)40-4)18(2)27(41-30)29(37)34-23-9-5-6-10-25(23)39-3/h5-16H,1-4H3,(H,34,37)(H,35,36)

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Potential Energy
Epot(MMFF94)=186.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 566.638 g/mol  logS: -8.23487  SlogP: 6.27494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205008  Sterimol/B1: 2.37859  Sterimol/B2: 3.39572  Sterimol/B3: 3.85105
  Sterimol/B4: 13.3175  Sterimol/L: 22.5267 
 
 Surface and Volume Properties
  Accessible surface: 885.161  Positive charged surface: 546.329  Negative charged surface: 327.77  Volume: 517.625
  Hydrophobic surface: 759.657  Hydrophilic surface: 125.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.