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ENAMINE-ZINC02584074

 MMsINC code: MMs01252133
Type: Neutral
Formula: C13H11ClN2O2S
SMILES:   Clc1cc(C)c(NSc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C13H11ClN2O2S/c1-9-8-10(14)2-7-13(9)15-19-12-5-3-11(4-6-12)16(17)18/h2-8,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.762 g/mol  logS: -5.61242  SlogP: 4.67582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219778  Sterimol/B1: 2.07381  Sterimol/B2: 2.196  Sterimol/B3: 3.07386
  Sterimol/B4: 6.24598  Sterimol/L: 17.1438 
 
 Surface and Volume Properties
  Accessible surface: 495.213  Positive charged surface: 181.752  Negative charged surface: 313.461  Volume: 252.75
  Hydrophobic surface: 406.575  Hydrophilic surface: 88.638
 
 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.