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CHEMDIV-ZINC06798796

 MMsINC code: MMs01027158
Type: Neutral
Formula: C20H19ClN2O2S
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCC2OCCC2)cccc3)cc1
InChI:   InChI=1/C20H19ClN2O2S/c21-13-7-9-15(10-8-13)26-19-16-5-1-2-6-17(16)23-18(19)20(24)22-12-14-4-3-11-25-14/h1-2,5-10,14,23H,3-4,11-12H2,(H,22,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=64.5448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.903 g/mol  logS: -6.2484  SlogP: 4.8813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692786  Sterimol/B1: 3.21464  Sterimol/B2: 3.95356  Sterimol/B3: 4.81345
  Sterimol/B4: 9.96289  Sterimol/L: 15.6134 
 
 Surface and Volume Properties
  Accessible surface: 648.513  Positive charged surface: 361.513  Negative charged surface: 283.954  Volume: 352.375
  Hydrophobic surface: 585.838  Hydrophilic surface: 62.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.