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CHEMBRIDGE-ZINC00280217

 MMsINC code: MMs00600566
Type: Neutral
Formula: C12H12N2O3S
SMILES:   s1c(ccc1[N+](=O)[O-])CNc1cc(OC)ccc1
InChI:   InChI=1/C12H12N2O3S/c1-17-10-4-2-3-9(7-10)13-8-11-5-6-12(18-11)14(15)16/h2-7,13H,8H2,1H3

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Potential Energy
Epot(MMFF94)=68.0463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.305 g/mol  logS: -3.90778  SlogP: 3.5434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403303  Sterimol/B1: 2.39353  Sterimol/B2: 3.48172  Sterimol/B3: 3.84683
  Sterimol/B4: 5.53353  Sterimol/L: 16.6369 
 
 Surface and Volume Properties
  Accessible surface: 484.747  Positive charged surface: 255.984  Negative charged surface: 228.762  Volume: 235
  Hydrophobic surface: 370.105  Hydrophilic surface: 114.642
 
 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.