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KEYORGANICS-ZINC01402775

 MMsINC code: MMs02107611
Type: Neutral
Formula: C12H11ClN2OS2
SMILES:   Clc1nc(SC)nc(Sc2ccc(OC)cc2)c1
InChI:   InChI=1/C12H11ClN2OS2/c1-16-8-3-5-9(6-4-8)18-11-7-10(13)14-12(15-11)17-2/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.818 g/mol  logS: -6.16333  SlogP: 4.0117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885664  Sterimol/B1: 3.18796  Sterimol/B2: 4.14401  Sterimol/B3: 4.4376
  Sterimol/B4: 6.32786  Sterimol/L: 14.8866 
 
 Surface and Volume Properties
  Accessible surface: 515.079  Positive charged surface: 259.515  Negative charged surface: 255.564  Volume: 256.625
  Hydrophobic surface: 399.606  Hydrophilic surface: 115.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.