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CHEMBRIDGE-ZINC01135098

 MMsINC code: MMs00668300
Type: Neutral
Formula: C18H17ClN2O3S
SMILES:   Clc1ccc(NC(=S)NC(=O)c2ccccc2)cc1C(OC(C)C)=O
InChI:   InChI=1/C18H17ClN2O3S/c1-11(2)24-17(23)14-10-13(8-9-15(14)19)20-18(25)21-16(22)12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,20,21,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.864 g/mol  logS: -6.5888  SlogP: 4.032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405864  Sterimol/B1: 2.29149  Sterimol/B2: 3.25674  Sterimol/B3: 4.05715
  Sterimol/B4: 9.60032  Sterimol/L: 16.9379 
 
 Surface and Volume Properties
  Accessible surface: 627.968  Positive charged surface: 329.266  Negative charged surface: 298.703  Volume: 333.875
  Hydrophobic surface: 465.516  Hydrophilic surface: 162.452
 
 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.