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ASINEX-ZINC06679715

 MMsINC code: MMs00443717
Type: Neutral
Formula: C17H17N3O3S2
SMILES:   s1c(C)c(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(cc1)C#N
InChI:   InChI=1/C17H17N3O3S2/c1-12-16(25(22,23)20-8-2-3-9-20)10-15(24-12)17(21)19-14-6-4-13(11-18)5-7-14/h4-7,10H,2-3,8-9H2,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.473 g/mol  logS: -4.2918  SlogP: 2.965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045993  Sterimol/B1: 2.48078  Sterimol/B2: 3.39416  Sterimol/B3: 4.55978
  Sterimol/B4: 6.52555  Sterimol/L: 19.5945 
 
 Surface and Volume Properties
  Accessible surface: 601.98  Positive charged surface: 321.021  Negative charged surface: 280.959  Volume: 329.375
  Hydrophobic surface: 426.393  Hydrophilic surface: 175.587
 
 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.