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ASINEX-ZINC00827259

 MMsINC code: MMs00183625
Type: Neutral
Formula: C20H22ClN3O3S2
SMILES:   Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(=O)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C20H22ClN3O3S2/c1-3-24(4-2)29(26,27)13-9-10-17(21)15(11-13)19(25)23-20-16(12-22)14-7-5-6-8-18(14)28-20/h9-11H,3-8H2,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=72.2026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.999 g/mol  logS: -6.06189  SlogP: 4.43472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388163  Sterimol/B1: 2.30322  Sterimol/B2: 3.05817  Sterimol/B3: 5.47527
  Sterimol/B4: 8.26539  Sterimol/L: 19.1996 
 
 Surface and Volume Properties
  Accessible surface: 678.541  Positive charged surface: 383.284  Negative charged surface: 295.257  Volume: 393.75
  Hydrophobic surface: 503.295  Hydrophilic surface: 175.246
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.