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ASINEX-ZINC04360185

MMsINC code: MMs00327219

Type: Neutral
Formula: C19H32N2O3S
SMILES:   S(=O)(=O)(NC1CC(NC(C1)(C)C)(C)C)c1cc(C)c(OC)c(C)c1C
InChI:   InChI=1/C19H32N2O3S/c1-12-9-16(13(2)14(3)17(12)24-8)25(22,23)20-15-10-18(4,5)21-19(6,7)11-15/h9,15,20-21H,10-11H2,1-8H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.1144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.542 g/mol  logS: -3.38281  SlogP: 3.20796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275889  Sterimol/B1: 2.08386  Sterimol/B2: 5.11407  Sterimol/B3: 5.21834
  Sterimol/B4: 7.59736  Sterimol/L: 14.0442 
 
 Surface and Volume Properties
  Accessible surface: 603.446  Positive charged surface: 408.806  Negative charged surface: 194.64  Volume: 368.875
  Hydrophobic surface: 457.896  Hydrophilic surface: 145.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00327220
ASINEX-ZINC04360185