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CHEMBRIDGE-ZINC02896911

 MMsINC code: MMs00738009
Type: Neutral
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)=67.7101 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: 0.0709656  Sterimol/B1: 2.29159  Sterimol/B2: 3.943  Sterimol/B3: 4.00665
  Sterimol/B4: 5.83432  Sterimol/L: 13.5169 
 
 Surface and Volume Properties
  Accessible surface: 468.273  Positive charged surface: 200.734  Negative charged surface: 267.539  Volume: 235
  Hydrophobic surface: 203.505  Hydrophilic surface: 264.768
 
 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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Ions/Tautomers related molecules


MMs00738010
CHEMBRIDGE-ZINC02896911