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ENAMINE-ZINC06845618

 MMsINC code: MMs01703832
Type: Neutral
Formula: C20H19ClN2O4S
SMILES:   Clc1cc(C(OCC(=O)N(C(C)c2sc3c(n2)cccc3)C)=O)c(OC)cc1
InChI:   InChI=1/C20H19ClN2O4S/c1-12(19-22-15-6-4-5-7-17(15)28-19)23(2)18(24)11-27-20(25)14-10-13(21)8-9-16(14)26-3/h4-10,12H,11H2,1-3H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=111.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.901 g/mol  logS: -5.2299  SlogP: 4.4302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953311  Sterimol/B1: 2.40084  Sterimol/B2: 2.97648  Sterimol/B3: 6.51921
  Sterimol/B4: 7.6557  Sterimol/L: 18.4195 
 
 Surface and Volume Properties
  Accessible surface: 681.389  Positive charged surface: 393.223  Negative charged surface: 288.167  Volume: 370.25
  Hydrophobic surface: 572.023  Hydrophilic surface: 109.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.