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PUBCHEM-ZINC05625775

 MMsINC code: MMs03328300
Type: Neutral
Formula: C11H8Cl3N3OS
SMILES:   Clc1c(CSC2=NC(=O)C(=NN2)C)c(Cl)ccc1Cl
InChI:   InChI=1/C11H8Cl3N3OS/c1-5-10(18)15-11(17-16-5)19-4-6-7(12)2-3-8(13)9(6)14/h2-3H,4H2,1H3,(H,15,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.63 g/mol  logS: -5.95804  SlogP: 4.0081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580318  Sterimol/B1: 3.54189  Sterimol/B2: 4.26115  Sterimol/B3: 4.66706
  Sterimol/B4: 4.82325  Sterimol/L: 15.4615 
 
 Surface and Volume Properties
  Accessible surface: 507.243  Positive charged surface: 190.808  Negative charged surface: 316.435  Volume: 258.5
  Hydrophobic surface: 356.88  Hydrophilic surface: 150.363
 
 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.