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CHEMBRIDGE-ZINC00123623

 MMsINC code: MMs00589792
Type: Neutral
Formula: C13H12N2O3S
SMILES:   S(Nc1ccc(OC)cc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H12N2O3S/c1-18-11-8-6-10(7-9-11)14-19-13-5-3-2-4-12(13)15(16)17/h2-9,14H,1H3

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Potential Energy
Epot(MMFF94)=109.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.316 g/mol  logS: -4.76804  SlogP: 3.7226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299239  Sterimol/B1: 2.98725  Sterimol/B2: 3.13254  Sterimol/B3: 4.53998
  Sterimol/B4: 4.55265  Sterimol/L: 16.2951 
 
 Surface and Volume Properties
  Accessible surface: 494.512  Positive charged surface: 266.243  Negative charged surface: 228.269  Volume: 246.5
  Hydrophobic surface: 406.147  Hydrophilic surface: 88.365
 
 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.