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ENAMINE-ZINC04890051

 MMsINC code: MMs01561930
Type: Neutral
Formula: C20H21ClN2O4S
SMILES:   Clc1cc(NC(=O)c2sccc2)c(cc1)C(OCC(=O)N1CCCCC1C)=O
InChI:   InChI=1/C20H21ClN2O4S/c1-13-5-2-3-9-23(13)18(24)12-27-20(26)15-8-7-14(21)11-16(15)22-19(25)17-6-4-10-28-17/h4,6-8,10-11,13H,2-3,5,9,12H2,1H3,(H,22,25)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=101.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.917 g/mol  logS: -5.4255  SlogP: 4.2116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193018  Sterimol/B1: 3.12166  Sterimol/B2: 3.18406  Sterimol/B3: 5.28109
  Sterimol/B4: 8.38498  Sterimol/L: 17.5905 
 
 Surface and Volume Properties
  Accessible surface: 672.707  Positive charged surface: 372.284  Negative charged surface: 300.423  Volume: 372.375
  Hydrophobic surface: 575.779  Hydrophilic surface: 96.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.