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NCID-ZINC01607489

 MMsINC code: MMs02259254
Type: Neutral
Formula: C22H12Cl2N4S2
SMILES:   Clc1ccccc1-c1sc(nn1)-c1cc(ccc1)-c1sc(nn1)-c1ccccc1Cl
InChI:   InChI=1/C22H12Cl2N4S2/c23-17-10-3-1-8-15(17)21-27-25-19(29-21)13-6-5-7-14(12-13)20-26-28-22(30-20)16-9-2-4-11-18(16)24/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.404 g/mol  logS: -12.269  SlogP: 7.3644  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.26242e-07  Sterimol/B1: 2.18092  Sterimol/B2: 2.19032  Sterimol/B3: 5.37028
  Sterimol/B4: 5.87685  Sterimol/L: 22.938 
 
 Surface and Volume Properties
  Accessible surface: 695.866  Positive charged surface: 281.13  Negative charged surface: 414.736  Volume: 391.75
  Hydrophobic surface: 603.731  Hydrophilic surface: 92.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.