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CHEMDIV-ZINC06798832

 MMsINC code: MMs01027197
Type: Neutral
Formula: C20H21ClN2O2S
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCCCOC)cc(cc3)C)cc1
InChI:   InChI=1/C20H21ClN2O2S/c1-13-4-9-16-17(12-13)23-18(20(24)22-10-3-11-25-2)19(16)26-15-7-5-14(21)6-8-15/h4-9,12,23H,3,10-11H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=54.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.919 g/mol  logS: -6.37171  SlogP: 5.04722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638204  Sterimol/B1: 2.25529  Sterimol/B2: 4.08333  Sterimol/B3: 4.9397
  Sterimol/B4: 11.5749  Sterimol/L: 17.7803 
 
 Surface and Volume Properties
  Accessible surface: 683.203  Positive charged surface: 404.584  Negative charged surface: 276.115  Volume: 362.875
  Hydrophobic surface: 619.084  Hydrophilic surface: 64.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.