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ENAMINE-ZINC04890074

 MMsINC code: MMs01561939
Type: Neutral
Formula: C20H21ClN2O4S
SMILES:   Clc1cc(NC(=O)c2sccc2)c(cc1)C(OCC(=O)NC1CCCCC1)=O
InChI:   InChI=1/C20H21ClN2O4S/c21-13-8-9-15(16(11-13)23-19(25)17-7-4-10-28-17)20(26)27-12-18(24)22-14-5-2-1-3-6-14/h4,7-11,14H,1-3,5-6,12H2,(H,22,24)(H,23,25)

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Potential Energy
Epot(MMFF94)=72.1909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.917 g/mol  logS: -5.92127  SlogP: 4.2595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02328  Sterimol/B1: 3.10374  Sterimol/B2: 3.28309  Sterimol/B3: 3.53914
  Sterimol/B4: 10.6277  Sterimol/L: 19.5247 
 
 Surface and Volume Properties
  Accessible surface: 694.104  Positive charged surface: 390.741  Negative charged surface: 303.364  Volume: 372.875
  Hydrophobic surface: 588.828  Hydrophilic surface: 105.276
 
 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.