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ENAMINE-ZINC03302256

 MMsINC code: MMs01359238
Type: Neutral
Formula: C19H17ClN2O4S
SMILES:   Clc1sc(cc1)C(=O)COC(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H17ClN2O4S/c1-11(23)22-15(8-12-9-21-14-5-3-2-4-13(12)14)19(25)26-10-16(24)17-6-7-18(20)27-17/h2-7,9,15,21H,8,10H2,1H3,(H,22,23)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.874 g/mol  logS: -5.24938  SlogP: 3.35607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286692  Sterimol/B1: 2.2725  Sterimol/B2: 2.45508  Sterimol/B3: 3.67708
  Sterimol/B4: 10.425  Sterimol/L: 19.2105 
 
 Surface and Volume Properties
  Accessible surface: 655.019  Positive charged surface: 320.475  Negative charged surface: 330.794  Volume: 354.5
  Hydrophobic surface: 515.212  Hydrophilic surface: 139.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.