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CHEMBRIDGE-ZINC00974918

 MMsINC code: MMs00649183
Type: Neutral
Formula: C14H12N2O4S2
SMILES:   S1\C(=C/c2cc([N+](=O)[O-])ccc2OC)\C(=O)N(CC=C)C1=S
InChI:   InChI=1/C14H12N2O4S2/c1-3-6-15-13(17)12(22-14(15)21)8-9-7-10(16(18)19)4-5-11(9)20-2/h3-5,7-8H,1,6H2,2H3/b12-8-

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Potential Energy
Epot(MMFF94)=95.1229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.392 g/mol  logS: -5.57479  SlogP: 2.9906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313129  Sterimol/B1: 2.56344  Sterimol/B2: 3.0298  Sterimol/B3: 3.34727
  Sterimol/B4: 8.72365  Sterimol/L: 14.7826 
 
 Surface and Volume Properties
  Accessible surface: 533.028  Positive charged surface: 257.074  Negative charged surface: 275.954  Volume: 284.25
  Hydrophobic surface: 276.814  Hydrophilic surface: 256.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.