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MAYBRIDGE-ZINC00130940

 MMsINC code: MMs02137280
Type: Neutral
Formula: C14H12Cl2N2O2S
SMILES:   Clc1cccc(Cl)c1C(Sc1ccccc1N)C[N+](=O)[O-]
InChI:   InChI=1/C14H12Cl2N2O2S/c15-9-4-3-5-10(16)14(9)13(8-18(19)20)21-12-7-2-1-6-11(12)17/h1-7,13H,8,17H2/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.234 g/mol  logS: -6.12435  SlogP: 4.7812  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.308184  Sterimol/B1: 3.70603  Sterimol/B2: 3.85371  Sterimol/B3: 5.478
  Sterimol/B4: 7.0902  Sterimol/L: 10.9014 
 
 Surface and Volume Properties
  Accessible surface: 497.59  Positive charged surface: 210.538  Negative charged surface: 287.053  Volume: 279.375
  Hydrophobic surface: 362.363  Hydrophilic surface: 135.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.