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ENAMINE-ZINC03309467

 MMsINC code: MMs01363007
Type: Neutral
Formula: C20H23ClN2O4S
SMILES:   Clc1c2c(sc1C(=O)NCC(OCC(=O)N(C)C1CCCCC1)=O)cccc2
InChI:   InChI=1/C20H23ClN2O4S/c1-23(13-7-3-2-4-8-13)16(24)12-27-17(25)11-22-20(26)19-18(21)14-9-5-6-10-15(14)28-19/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=67.6748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.933 g/mol  logS: -5.86454  SlogP: 3.6188  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0173036  Sterimol/B1: 2.6216  Sterimol/B2: 3.62356  Sterimol/B3: 3.62504
  Sterimol/B4: 6.87756  Sterimol/L: 23.4933 
 
 Surface and Volume Properties
  Accessible surface: 700.325  Positive charged surface: 416.98  Negative charged surface: 277.791  Volume: 377.125
  Hydrophobic surface: 584.259  Hydrophilic surface: 116.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.