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PUBCHEM-ZINC00452583

 MMsINC code: MMs02686633
Type: Neutral
Formula: C12H14N2O3S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)CC(=O)NC1CC1
InChI:   InChI=1/C12H14N2O3S/c15-12(13-10-3-4-10)8-18-7-9-1-5-11(6-2-9)14(16)17/h1-2,5-6,10H,3-4,7-8H2,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.321 g/mol  logS: -3.8655  SlogP: 2.373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445668  Sterimol/B1: 2.44271  Sterimol/B2: 3.17453  Sterimol/B3: 3.52764
  Sterimol/B4: 4.89445  Sterimol/L: 17.4085 
 
 Surface and Volume Properties
  Accessible surface: 512.916  Positive charged surface: 277.893  Negative charged surface: 235.023  Volume: 244.375
  Hydrophobic surface: 304.379  Hydrophilic surface: 208.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.