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CHEMDIV-ZINC05036574

 MMsINC code: MMs00982257
Type: Neutral
Formula: C20H23ClN2O3S
SMILES:   Clc1sc2cc(n(c2c1)C)C(=O)NCCc1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C20H23ClN2O3S/c1-4-25-16-7-6-13(10-17(16)26-5-2)8-9-22-20(24)15-11-18-14(23(15)3)12-19(21)27-18/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=62.4653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.934 g/mol  logS: -5.12049  SlogP: 5.02227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052602  Sterimol/B1: 2.48457  Sterimol/B2: 3.76778  Sterimol/B3: 4.91706
  Sterimol/B4: 8.50454  Sterimol/L: 22.2503 
 
 Surface and Volume Properties
  Accessible surface: 721.418  Positive charged surface: 436.639  Negative charged surface: 284.779  Volume: 378.75
  Hydrophobic surface: 619.171  Hydrophilic surface: 102.247
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.