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ENAMINE-ZINC03480604

 MMsINC code: MMs01465835
Type: Neutral
Formula: C12H10N2O3S
SMILES:   s1c(ccc1[N+](=O)[O-])C(=O)NCc1ccccc1
InChI:   InChI=1/C12H10N2O3S/c15-12(10-6-7-11(18-10)14(16)17)13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.289 g/mol  logS: -4.20707  SlogP: 2.8527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690857  Sterimol/B1: 3.61718  Sterimol/B2: 3.61825  Sterimol/B3: 3.81847
  Sterimol/B4: 5.63885  Sterimol/L: 15.0613 
 
 Surface and Volume Properties
  Accessible surface: 477.989  Positive charged surface: 203.433  Negative charged surface: 274.555  Volume: 227.875
  Hydrophobic surface: 340.855  Hydrophilic surface: 137.134
 
 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.