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NCID-ZINC05103584

 MMsINC code: MMs02439960
Type: Neutral
Formula: C15H13NO2S
SMILES:   S(C)c1cc(ccc1)\C=C/c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H13NO2S/c1-19-15-4-2-3-13(11-15)6-5-12-7-9-14(10-8-12)16(17)18/h2-11H,1H3/b6-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6909 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: 0.0823845  Sterimol/B1: 2.88179  Sterimol/B2: 3.72803  Sterimol/B3: 4.20064
  Sterimol/B4: 6.46179  Sterimol/L: 14.0099 
 
 Surface and Volume Properties
  Accessible surface: 476.73  Positive charged surface: 220.211  Negative charged surface: 256.519  Volume: 254.5
  Hydrophobic surface: 351.652  Hydrophilic surface: 125.078
 
 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.