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IFLAB-ZINC05145940

 MMsINC code: MMs02072006
Type: Neutral
Formula: C19H19ClN2O4S
SMILES:   Clc1ccccc1C(=O)Nc1sc2CC(CCc2c1C(=O)NC(OC)=O)C
InChI:   InChI=1/C19H19ClN2O4S/c1-10-7-8-12-14(9-10)27-18(15(12)17(24)22-19(25)26-2)21-16(23)11-5-3-4-6-13(11)20/h3-6,10H,7-9H2,1-2H3,(H,21,23)(H,22,24,25)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=76.1208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.89 g/mol  logS: -6.26846  SlogP: 4.27474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337877  Sterimol/B1: 2.6608  Sterimol/B2: 3.92766  Sterimol/B3: 4.68698
  Sterimol/B4: 9.73475  Sterimol/L: 17.4049 
 
 Surface and Volume Properties
  Accessible surface: 648.415  Positive charged surface: 391.432  Negative charged surface: 256.983  Volume: 352.25
  Hydrophobic surface: 523.63  Hydrophilic surface: 124.785
 
 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.