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KEYORGANICS-ZINC00167359

 MMsINC code: MMs02092747
Type: Neutral
Formula: C13H8Cl2N2S
SMILES:   Clc1cccc(Cl)c1Sc1ccc(cc1N)C#N
InChI:   InChI=1/C13H8Cl2N2S/c14-9-2-1-3-10(15)13(9)18-12-5-4-8(7-16)6-11(12)17/h1-6H,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.193 g/mol  logS: -5.77053  SlogP: 4.59848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128086  Sterimol/B1: 4.35465  Sterimol/B2: 4.7441  Sterimol/B3: 4.76014
  Sterimol/B4: 5.01422  Sterimol/L: 13.2519 
 
 Surface and Volume Properties
  Accessible surface: 477.53  Positive charged surface: 195.487  Negative charged surface: 282.043  Volume: 250.125
  Hydrophobic surface: 326.434  Hydrophilic surface: 151.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.