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CHEMBRIDGE-ZINC02896911

 MMsINC code: MMs00738010
Type: Tautomer
Formula: C11H8N2O4S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2O)\C(=O)N(C)C1=S
InChI:   InChI=1/C11H8N2O4S2/c1-12-10(15)9(19-11(12)18)5-6-4-7(13(16)17)2-3-8(6)14/h2-5,14H,1H3/b9-5-

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Potential Energy
Epot(MMFF94)=84.3171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.327 g/mol  logS: -4.66623  SlogP: 2.1314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152686  Sterimol/B1: 2.24671  Sterimol/B2: 3.18081  Sterimol/B3: 4.70483
  Sterimol/B4: 5.17645  Sterimol/L: 13.1441 
 
 Surface and Volume Properties
  Accessible surface: 467.542  Positive charged surface: 202.778  Negative charged surface: 264.765  Volume: 234.625
  Hydrophobic surface: 206.773  Hydrophilic surface: 260.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00738009
CHEMBRIDGE-ZINC02896911