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KEYORGANICS-ZINC02093338

 MMsINC code: MMs02109913
Type: Neutral
Formula: C15H9Cl3N2S
SMILES:   Clc1cc(Cl)ccc1Nc1sc(cn1)-c1ccc(Cl)cc1
InChI:   InChI=1/C15H9Cl3N2S/c16-10-3-1-9(2-4-10)14-8-19-15(21-14)20-13-6-5-11(17)7-12(13)18/h1-8H,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.676 g/mol  logS: -7.07462  SlogP: 6.5139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00191918  Sterimol/B1: 2.19198  Sterimol/B2: 2.53405  Sterimol/B3: 3.73094
  Sterimol/B4: 5.31352  Sterimol/L: 18.4907 
 
 Surface and Volume Properties
  Accessible surface: 547.11  Positive charged surface: 186.987  Negative charged surface: 360.123  Volume: 290.375
  Hydrophobic surface: 521.862  Hydrophilic surface: 25.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.