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ASINEX-ZINC00854136

 MMsINC code: MMs00194275
Type: Neutral
Formula: C19H20ClN3O3S2
SMILES:   Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(=O)Nc1sc2c(CCC2)c1C#N
InChI:   InChI=1/C19H20ClN3O3S2/c1-3-23(4-2)28(25,26)12-8-9-16(20)14(10-12)18(24)22-19-15(11-21)13-6-5-7-17(13)27-19/h8-10H,3-7H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.972 g/mol  logS: -5.54667  SlogP: 4.04462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429321  Sterimol/B1: 2.31363  Sterimol/B2: 3.04885  Sterimol/B3: 5.45896
  Sterimol/B4: 8.25484  Sterimol/L: 18.7368 
 
 Surface and Volume Properties
  Accessible surface: 656.921  Positive charged surface: 368.981  Negative charged surface: 287.94  Volume: 378.125
  Hydrophobic surface: 480.855  Hydrophilic surface: 176.066
 
 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.