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ASINEX-ZINC00900496

MMsINC code: MMs00212456

Type: Neutral
Formula: C15H12Cl2N4S
SMILES:   Clc1cc(N2C(=NNC2=S)CNc2ccc(Cl)cc2)ccc1
InChI:   InChI=1/C15H12Cl2N4S/c16-10-4-6-12(7-5-10)18-9-14-19-20-15(22)21(14)13-3-1-2-11(17)8-13/h1-8,18H,9H2,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.261 g/mol  logS: -6.17781  SlogP: 4.1135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617763  Sterimol/B1: 2.37146  Sterimol/B2: 3.72772  Sterimol/B3: 5.54402
  Sterimol/B4: 7.25235  Sterimol/L: 15.3452 
 
 Surface and Volume Properties
  Accessible surface: 571.052  Positive charged surface: 226.682  Negative charged surface: 344.371  Volume: 301
  Hydrophobic surface: 421.07  Hydrophilic surface: 149.982
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.