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KEYORGANICS-ZINC01398307

 MMsINC code: MMs02104757
Type: Neutral
Formula: C11H8Cl2N2S2
SMILES:   Clc1ccc(Sc2nc(SC)nc(Cl)c2)cc1
InChI:   InChI=1/C11H8Cl2N2S2/c1-16-11-14-9(13)6-10(15-11)17-8-4-2-7(12)3-5-8/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.25362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.237 g/mol  logS: -6.84724  SlogP: 4.6565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113629  Sterimol/B1: 2.5596  Sterimol/B2: 3.65177  Sterimol/B3: 3.71275
  Sterimol/B4: 7.32336  Sterimol/L: 13.4826 
 
 Surface and Volume Properties
  Accessible surface: 493.319  Positive charged surface: 181.049  Negative charged surface: 312.27  Volume: 246
  Hydrophobic surface: 388.605  Hydrophilic surface: 104.714
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.