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CHEMDIV-ZINC05036555

 MMsINC code: MMs00982245
Type: Neutral
Formula: C16H15ClN2O2S
SMILES:   Clc1sc2cc(n(c2c1)C)C(=O)NCc1ccccc1OC
InChI:   InChI=1/C16H15ClN2O2S/c1-19-11-8-15(17)22-14(11)7-12(19)16(20)18-9-10-5-3-4-6-13(10)21-2/h3-8H,9H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.827 g/mol  logS: -4.35422  SlogP: 4.4574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133459  Sterimol/B1: 2.43701  Sterimol/B2: 3.1839  Sterimol/B3: 5.69543
  Sterimol/B4: 6.02851  Sterimol/L: 16.8987 
 
 Surface and Volume Properties
  Accessible surface: 571.63  Positive charged surface: 320.9  Negative charged surface: 250.73  Volume: 299.75
  Hydrophobic surface: 524.747  Hydrophilic surface: 46.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.