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ENAMINE-ZINC02726376

 MMsINC code: MMs01286803
Type: Neutral
Formula: C24H20ClN3O3S2
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCc2c1cccc2)C(=O)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C24H20ClN3O3S2/c25-19-10-9-16(23(29)27-24-18(14-26)17-6-2-4-8-21(17)32-24)13-22(19)33(30,31)28-12-11-15-5-1-3-7-20(15)28/h1,3,5,7,9-10,13H,2,4,6,8,11-12H2,(H,27,29)

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Potential Energy
Epot(MMFF94)=107.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.027 g/mol  logS: -7.4152  SlogP: 5.15559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487142  Sterimol/B1: 2.41369  Sterimol/B2: 2.84082  Sterimol/B3: 5.6922
  Sterimol/B4: 8.89173  Sterimol/L: 19.7448 
 
 Surface and Volume Properties
  Accessible surface: 716.598  Positive charged surface: 385.561  Negative charged surface: 331.038  Volume: 423.5
  Hydrophobic surface: 566.563  Hydrophilic surface: 150.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.