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KEYORGANICS-ZINC01382394

 MMsINC code: MMs02094136
Type: Neutral
Formula: C9H6Cl2N2S2
SMILES:   ClC/1=NSS\C\1=N\c1ccc(Cl)cc1C
InChI:   InChI=1/C9H6Cl2N2S2/c1-5-4-6(10)2-3-7(5)12-9-8(11)13-15-14-9/h2-4H,1H3/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.199 g/mol  logS: -6.39504  SlogP: 4.62572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145028  Sterimol/B1: 2.04456  Sterimol/B2: 3.00643  Sterimol/B3: 3.90892
  Sterimol/B4: 6.39283  Sterimol/L: 13.1062 
 
 Surface and Volume Properties
  Accessible surface: 410.096  Positive charged surface: 172.61  Negative charged surface: 237.486  Volume: 211.25
  Hydrophobic surface: 339.491  Hydrophilic surface: 70.605
 
 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.