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CHEMSTAR-ZINC04525771

 MMsINC code: MMs01115154
Type: Neutral
Formula: C22H27ClN2O2S
SMILES:   Clc1ccccc1C(=O)Nc1sc2CC(CCc2c1C(=O)NCC)C(C)(C)C
InChI:   InChI=1/C22H27ClN2O2S/c1-5-24-20(27)18-15-11-10-13(22(2,3)4)12-17(15)28-21(18)25-19(26)14-8-6-7-9-16(14)23/h6-9,13H,5,10-12H2,1-4H3,(H,24,27)(H,25,26)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=107.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.989 g/mol  logS: -7.6772  SlogP: 5.55444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459409  Sterimol/B1: 2.45252  Sterimol/B2: 2.67181  Sterimol/B3: 4.82826
  Sterimol/B4: 11.3065  Sterimol/L: 18.5917 
 
 Surface and Volume Properties
  Accessible surface: 689.348  Positive charged surface: 405.069  Negative charged surface: 284.279  Volume: 397.125
  Hydrophobic surface: 557.015  Hydrophilic surface: 132.333
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.