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CHEMSTAR-ZINC03142873

 MMsINC code: MMs01083869
Type: Neutral
Formula: C33H24N4O5S
SMILES:   S(c1ccc(NC(=O)c2cc(cc(c2)C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1)c
1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C33H24N4O5S/c38-31(34-25-7-3-1-4-8-25)22-19-23(32(39)35-26-9-5-2-6-10-26)21-24(20-22)33(40)36-27-11-15-29(16-12-27)43-30-17-13-28(14-18-30)37(41)42/h1-21H,(H,34,38)(H,35,39)(H,36,40)

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Potential Energy
Epot(MMFF94)=185.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 588.644 g/mol  logS: -10.9303  SlogP: 7.5029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219521  Sterimol/B1: 2.33173  Sterimol/B2: 3.63734  Sterimol/B3: 4.01367
  Sterimol/B4: 14.519  Sterimol/L: 21.9318 
 
 Surface and Volume Properties
  Accessible surface: 940.048  Positive charged surface: 446.593  Negative charged surface: 493.456  Volume: 531.25
  Hydrophobic surface: 710.221  Hydrophilic surface: 229.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.