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PUBCHEM-ZINC05882294

 MMsINC code: MMs03427021
Type: Neutral
Formula: C15H18Cl2N2O2S
SMILES:   Clc1cc(Sc2n(CCO)c(nc2C(C)C)CO)cc(Cl)c1
InChI:   InChI=1/C15H18Cl2N2O2S/c1-9(2)14-15(19(3-4-20)13(8-21)18-14)22-12-6-10(16)5-11(17)7-12/h5-7,9,20-21H,3-4,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.293 g/mol  logS: -4.62544  SlogP: 4.4819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26672  Sterimol/B1: 2.5055  Sterimol/B2: 4.49468  Sterimol/B3: 4.74991
  Sterimol/B4: 9.00991  Sterimol/L: 14.604 
 
 Surface and Volume Properties
  Accessible surface: 580.836  Positive charged surface: 308.05  Negative charged surface: 272.785  Volume: 317.125
  Hydrophobic surface: 423.476  Hydrophilic surface: 157.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.