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ASINEX-ZINC01329963

 MMsINC code: MMs00236945
Type: Neutral
Formula: C19H15ClN2O2S
SMILES:   Clc1ccccc1C(=O)Nc1cc(NC(=O)c2sccc2)ccc1C
InChI:   InChI=1/C19H15ClN2O2S/c1-12-8-9-13(21-19(24)17-7-4-10-25-17)11-16(12)22-18(23)14-5-2-3-6-15(14)20/h2-11H,1H3,(H,21,24)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.86 g/mol  logS: -6.02629  SlogP: 5.21452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145554  Sterimol/B1: 2.34027  Sterimol/B2: 2.68168  Sterimol/B3: 3.31427
  Sterimol/B4: 9.08492  Sterimol/L: 18.2109 
 
 Surface and Volume Properties
  Accessible surface: 603.561  Positive charged surface: 277.365  Negative charged surface: 326.196  Volume: 330
  Hydrophobic surface: 542.653  Hydrophilic surface: 60.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.