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CHEMBRIDGE-ZINC02268741

 MMsINC code: MMs00705658
Type: Neutral
Formula: C13H12Cl2N2O2S
SMILES:   Clc1cc(Cl)ccc1OCCSC=1NC(=O)C=C(N=1)C
InChI:   InChI=1/C13H12Cl2N2O2S/c1-8-6-12(18)17-13(16-8)20-5-4-19-11-3-2-9(14)7-10(11)15/h2-3,6-7H,4-5H2,1H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.223 g/mol  logS: -5.3339  SlogP: 3.495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00812839  Sterimol/B1: 2.3779  Sterimol/B2: 2.51233  Sterimol/B3: 2.81726
  Sterimol/B4: 6.47704  Sterimol/L: 17.8223 
 
 Surface and Volume Properties
  Accessible surface: 559.707  Positive charged surface: 257.319  Negative charged surface: 302.389  Volume: 275.875
  Hydrophobic surface: 431.992  Hydrophilic surface: 127.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.