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IFLAB-ZINC03120057

 MMsINC code: MMs02005188
Type: Neutral
Formula: C14H8Cl3N3OS2
SMILES:   Clc1sc(Cl)cc1-c1nc(sc1)NC(=O)Nc1ccc(Cl)cc1
InChI:   InChI=1/C14H8Cl3N3OS2/c15-7-1-3-8(4-2-7)18-13(21)20-14-19-10(6-22-14)9-5-11(16)23-12(9)17/h1-6H,(H2,18,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.729 g/mol  logS: -7.59774  SlogP: 6.4758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010154  Sterimol/B1: 2.2488  Sterimol/B2: 3.09336  Sterimol/B3: 3.1826
  Sterimol/B4: 5.56938  Sterimol/L: 20.2303 
 
 Surface and Volume Properties
  Accessible surface: 587.381  Positive charged surface: 187.716  Negative charged surface: 394.022  Volume: 309.375
  Hydrophobic surface: 505.247  Hydrophilic surface: 82.134
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.