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NCID-ZINC01675807

MMsINC code: MMs02311092

Type: Neutral
Formula: C13H12Cl2N2S2
SMILES:   Clc1cc(Cl)ccc1CSc1nc(SC)nc(c1)C
InChI:   InChI=1/C13H12Cl2N2S2/c1-8-5-12(17-13(16-8)18-2)19-7-9-3-4-10(14)6-11(9)15/h3-6H,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=15.2549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.291 g/mol  logS: -6.79341  SlogP: 5.37242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784938  Sterimol/B1: 2.4212  Sterimol/B2: 3.6413  Sterimol/B3: 4.72659
  Sterimol/B4: 7.83087  Sterimol/L: 16.3976 
 
 Surface and Volume Properties
  Accessible surface: 540.965  Positive charged surface: 220.032  Negative charged surface: 320.933  Volume: 281.375
  Hydrophobic surface: 433.919  Hydrophilic surface: 107.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.