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PUBCHEM-ZINC02728602

 MMsINC code: MMs02912712
Type: Neutral
Formula: C13H12N2O4S
SMILES:   S1CCC(NC(=O)\C=C\c2ccccc2[N+](=O)[O-])C1=O
InChI:   InChI=1/C13H12N2O4S/c16-12(14-10-7-8-20-13(10)17)6-5-9-3-1-2-4-11(9)15(18)19/h1-6,10H,7-8H2,(H,14,16)/b6-5+/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=71.6593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.315 g/mol  logS: -4.55686  SlogP: 1.7563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332994  Sterimol/B1: 2.55347  Sterimol/B2: 3.5122  Sterimol/B3: 3.92136
  Sterimol/B4: 6.76733  Sterimol/L: 15.7012 
 
 Surface and Volume Properties
  Accessible surface: 511.432  Positive charged surface: 236.582  Negative charged surface: 274.851  Volume: 252
  Hydrophobic surface: 302.869  Hydrophilic surface: 208.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.