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CHEMBRIDGE-ZINC00608910

 MMsINC code: MMs00633055
Type: Neutral
Formula: C14H13NO2S
SMILES:   S(Cc1ccccc1[N+](=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C14H13NO2S/c1-11-6-8-13(9-7-11)18-10-12-4-2-3-5-14(12)15(16)17/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.329 g/mol  logS: -5.43833  SlogP: 4.46192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06854  Sterimol/B1: 3.0814  Sterimol/B2: 4.09141  Sterimol/B3: 4.54039
  Sterimol/B4: 4.92393  Sterimol/L: 15.5365 
 
 Surface and Volume Properties
  Accessible surface: 480.542  Positive charged surface: 230.87  Negative charged surface: 249.672  Volume: 241.875
  Hydrophobic surface: 384.762  Hydrophilic surface: 95.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.