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ASINEX-ZINC00827253

 MMsINC code: MMs00183622
Type: Neutral
Formula: C19H17Cl2N3O4S2
SMILES:   Clc1cc(Cl)c(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1sc2c(CCC2)c1C#N
InChI:   InChI=1/C19H17Cl2N3O4S2/c20-14-9-15(21)17(30(26,27)24-4-6-28-7-5-24)8-12(14)18(25)23-19-13(10-22)11-2-1-3-16(11)29-19/h8-9H,1-7H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.4 g/mol  logS: -5.91802  SlogP: 3.68842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307517  Sterimol/B1: 3.62399  Sterimol/B2: 3.87573  Sterimol/B3: 5.59098
  Sterimol/B4: 5.79784  Sterimol/L: 19.2406 
 
 Surface and Volume Properties
  Accessible surface: 672.823  Positive charged surface: 378.417  Negative charged surface: 294.405  Volume: 388.875
  Hydrophobic surface: 518.988  Hydrophilic surface: 153.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.