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PUBCHEM-ZINC02944909

 MMsINC code: MMs02964214
Type: Neutral
Formula: C15H16N2O2S
SMILES:   S(CCCc1ccccc1)c1cc(N)cc([N+](=O)[O-])c1
InChI:   InChI=1/C15H16N2O2S/c16-13-9-14(17(18)19)11-15(10-13)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.371 g/mol  logS: -4.94853  SlogP: 3.90187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412232  Sterimol/B1: 3.61718  Sterimol/B2: 3.61825  Sterimol/B3: 3.68313
  Sterimol/B4: 5.63678  Sterimol/L: 17.3769 
 
 Surface and Volume Properties
  Accessible surface: 542.453  Positive charged surface: 280.173  Negative charged surface: 262.28  Volume: 270.125
  Hydrophobic surface: 364.11  Hydrophilic surface: 178.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.