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CHEMBLOCK-ZINC00129473

 MMsINC code: MMs00500929
Type: Neutral
Formula: C12H8ClN3OS3
SMILES:   Clc1cc2nc(sc2cc1)SCC(=O)Nc1sccn1
InChI:   InChI=1/C12H8ClN3OS3/c13-7-1-2-9-8(5-7)15-12(20-9)19-6-10(17)16-11-14-3-4-18-11/h1-5H,6H2,(H,14,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.867 g/mol  logS: -5.89522  SlogP: 4.137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0023608  Sterimol/B1: 2.37393  Sterimol/B2: 2.37619  Sterimol/B3: 3.06138
  Sterimol/B4: 4.78674  Sterimol/L: 19.3154 
 
 Surface and Volume Properties
  Accessible surface: 533.998  Positive charged surface: 237.1  Negative charged surface: 296.898  Volume: 272.75
  Hydrophobic surface: 385.434  Hydrophilic surface: 148.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.