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NCID-ZINC05053080

 MMsINC code: MMs02434387
Type: Neutral
Formula: C15H13NO2S
SMILES:   S(C)c1ccc(cc1)\C=C/c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H13NO2S/c1-19-15-10-6-13(7-11-15)3-2-12-4-8-14(9-5-12)16(17)18/h2-11H,1H3/b3-2-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.34 g/mol  logS: -6.07069  SlogP: 4.4871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148551  Sterimol/B1: 2.51416  Sterimol/B2: 2.71827  Sterimol/B3: 4.18332
  Sterimol/B4: 8.03127  Sterimol/L: 11.923 
 
 Surface and Volume Properties
  Accessible surface: 473.829  Positive charged surface: 217.207  Negative charged surface: 256.622  Volume: 253
  Hydrophobic surface: 349.628  Hydrophilic surface: 124.201
 
 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.