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PUBCHEM-ZINC05412915

 MMsINC code: MMs03261085
Type: Neutral
Formula: C15H10Cl3N3S
SMILES:   Clc1cc(Cl)cc\2c1-c1c(cc(Cl)cc1)/C/2=N\N/C(/S)=N/C
InChI:   InChI=1/C15H10Cl3N3S/c1-19-15(22)21-20-14-10-4-7(16)2-3-9(10)13-11(14)5-8(17)6-12(13)18/h2-6H,1H3,(H2,19,21,22)/b20-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.691 g/mol  logS: -7.95989  SlogP: 4.8848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00754313  Sterimol/B1: 2.29643  Sterimol/B2: 2.7254  Sterimol/B3: 5.55689
  Sterimol/B4: 8.55686  Sterimol/L: 14.4209 
 
 Surface and Volume Properties
  Accessible surface: 570.377  Positive charged surface: 215.074  Negative charged surface: 342.261  Volume: 302.25
  Hydrophobic surface: 473.64  Hydrophilic surface: 96.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.