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CHEMBRIDGE-ZINC04845306

 MMsINC code: MMs00801676
Type: Neutral
Formula: C11H8N2O4S2
SMILES:   S1C(=O)/C(/N=C1SCC=C)=C\c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H8N2O4S2/c1-2-5-18-11-12-8(10(14)19-11)6-7-3-4-9(17-7)13(15)16/h2-4,6H,1,5H2/b8-6-

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Potential Energy
Epot(MMFF94)=65.8553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.327 g/mol  logS: -5.74134  SlogP: 3.0773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330431  Sterimol/B1: 2.36875  Sterimol/B2: 3.34657  Sterimol/B3: 5.6536
  Sterimol/B4: 6.97431  Sterimol/L: 12.6655 
 
 Surface and Volume Properties
  Accessible surface: 469.227  Positive charged surface: 188.265  Negative charged surface: 280.962  Volume: 244.5
  Hydrophobic surface: 200.53  Hydrophilic surface: 268.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.