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CHEMBRIDGE-ZINC02411385

 MMsINC code: MMs00708842
Type: Neutral
Formula: C17H10Cl2N2O2S2
SMILES:   Clc1c2c(sc1C(=O)Nc1sc3cc(OC)ccc3n1)cc(Cl)cc2
InChI:   InChI=1/C17H10Cl2N2O2S2/c1-23-9-3-5-11-13(7-9)25-17(20-11)21-16(22)15-14(19)10-4-2-8(18)6-12(10)24-15/h2-7H,1H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.317 g/mol  logS: -7.81403  SlogP: 6.0787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0015612  Sterimol/B1: 2.37427  Sterimol/B2: 2.37485  Sterimol/B3: 4.166
  Sterimol/B4: 4.99928  Sterimol/L: 21.5484 
 
 Surface and Volume Properties
  Accessible surface: 617.682  Positive charged surface: 268.876  Negative charged surface: 343.681  Volume: 331.25
  Hydrophobic surface: 542.098  Hydrophilic surface: 75.584
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.