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PUBCHEM-ZINC06525139

 MMsINC code: MMs03783144
Type: Neutral
Formula: C11H8Cl2N6S
SMILES:   Clc1cc(Cl)ccc1CSC1=NC(=NC2=NN=NC12)N
InChI:   InChI=1/C11H8Cl2N6S/c12-6-2-1-5(7(13)3-6)4-20-10-8-9(18-19-17-8)15-11(14)16-10/h1-3,8H,4H2,(H2,14,15,17,18)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.199 g/mol  logS: -5.66137  SlogP: 3.3677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897723  Sterimol/B1: 2.35707  Sterimol/B2: 4.09157  Sterimol/B3: 5.31167
  Sterimol/B4: 5.67355  Sterimol/L: 15.1947 
 
 Surface and Volume Properties
  Accessible surface: 501.649  Positive charged surface: 199.229  Negative charged surface: 271.668  Volume: 255.75
  Hydrophobic surface: 306.114  Hydrophilic surface: 195.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.