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ENAMINE-ZINC02644861

 MMsINC code: MMs01271403
Type: Neutral
Formula: C23H25ClN2O3S2
SMILES:   Clc1c2c(sc1C(=O)N1CCN(S(=O)(=O)c3c(C)c(cc(C)c3C)C)CC1)cccc2
InChI:   InChI=1/C23H25ClN2O3S2/c1-14-13-15(2)17(4)22(16(14)3)31(28,29)26-11-9-25(10-12-26)23(27)21-20(24)18-7-5-6-8-19(18)30-21/h5-8,13H,9-12H2,1-4H3

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Potential Energy
Epot(MMFF94)=159.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.049 g/mol  logS: -6.93818  SlogP: 4.93508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111061  Sterimol/B1: 2.58662  Sterimol/B2: 4.61822  Sterimol/B3: 6.35727
  Sterimol/B4: 6.66923  Sterimol/L: 17.8166 
 
 Surface and Volume Properties
  Accessible surface: 687.446  Positive charged surface: 361.618  Negative charged surface: 319.794  Volume: 419.75
  Hydrophobic surface: 619.838  Hydrophilic surface: 67.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.