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KEYORGANICS-ZINC01387376

 MMsINC code: MMs02097165
Type: Neutral
Formula: C16H13ClN2S
SMILES:   Clc1ccc(cc1)-c1n[nH]cc1Sc1ccc(cc1)C
InChI:   InChI=1/C16H13ClN2S/c1-11-2-8-14(9-3-11)20-15-10-18-19-16(15)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.813 g/mol  logS: -6.26957  SlogP: 5.18972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630703  Sterimol/B1: 3.47182  Sterimol/B2: 3.68638  Sterimol/B3: 4.01165
  Sterimol/B4: 5.38079  Sterimol/L: 16.7434 
 
 Surface and Volume Properties
  Accessible surface: 528.365  Positive charged surface: 259.441  Negative charged surface: 268.924  Volume: 277.125
  Hydrophobic surface: 446.033  Hydrophilic surface: 82.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.