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ASINEX-ZINC00813928

 MMsINC code: MMs00177294
Type: Neutral
Formula: C17H26N2O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)C)c1cc(C)c(OC)cc1
InChI:   InChI=1/C17H26N2O4S/c1-12(2)18-17(20)14-7-9-19(10-8-14)24(21,22)15-5-6-16(23-4)13(3)11-15/h5-6,11-12,14H,7-10H2,1-4H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.471 g/mol  logS: -2.64514  SlogP: 1.92892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166613  Sterimol/B1: 2.17355  Sterimol/B2: 3.45328  Sterimol/B3: 6.33392
  Sterimol/B4: 7.27953  Sterimol/L: 15.3063 
 
 Surface and Volume Properties
  Accessible surface: 614.149  Positive charged surface: 433.714  Negative charged surface: 180.435  Volume: 337.25
  Hydrophobic surface: 476.84  Hydrophilic surface: 137.309
 
 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.