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CHEMBRIDGE-ZINC01099936

 MMsINC code: MMs00660376
Type: Neutral
Formula: C19H15NO3S2
SMILES:   s1cccc1SC(CC(=O)c1ccccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C19H15NO3S2/c21-17(14-6-2-1-3-7-14)13-18(25-19-10-5-11-24-19)15-8-4-9-16(12-15)20(22)23/h1-12,18H,13H2/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=96.7095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -6.91059  SlogP: 5.8582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903145  Sterimol/B1: 4.18049  Sterimol/B2: 4.50174  Sterimol/B3: 5.06992
  Sterimol/B4: 6.14024  Sterimol/L: 15.5886 
 
 Surface and Volume Properties
  Accessible surface: 593.479  Positive charged surface: 263.597  Negative charged surface: 329.883  Volume: 328.75
  Hydrophobic surface: 468.645  Hydrophilic surface: 124.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.