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CHEMBRIDGE-ZINC02819590

 MMsINC code: MMs00718574
Type: Neutral
Formula: C14H14N2O4S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(CC(C)C)C1=S
InChI:   InChI=1/C14H14N2O4S2/c1-8(2)7-15-13(18)12(22-14(15)21)6-9-3-4-11(17)10(5-9)16(19)20/h3-6,8,17H,7H2,1-2H3/b12-6-

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Potential Energy
Epot(MMFF94)=101.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.408 g/mol  logS: -5.39698  SlogP: 3.1576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391323  Sterimol/B1: 2.37666  Sterimol/B2: 4.3469  Sterimol/B3: 4.51609
  Sterimol/B4: 5.23983  Sterimol/L: 16.0534 
 
 Surface and Volume Properties
  Accessible surface: 528.534  Positive charged surface: 250.253  Negative charged surface: 278.281  Volume: 285.5
  Hydrophobic surface: 263.355  Hydrophilic surface: 265.179
 
 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: no related molecules available.