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NCID-ZINC01729095

 MMsINC code: MMs02352260
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)=80.7571 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: 0.00264783  Sterimol/B1: 2.37449  Sterimol/B2: 2.37561  Sterimol/B3: 3.12338
  Sterimol/B4: 5.18122  Sterimol/L: 17.993 
 
 Surface and Volume Properties
  Accessible surface: 504.177  Positive charged surface: 211.113  Negative charged surface: 293.064  Volume: 260.125
  Hydrophobic surface: 380.75  Hydrophilic surface: 123.427
 
 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.