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ASINEX-ZINC06680942

 MMsINC code: MMs00444639
Type: Neutral
Formula: C19H24N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CC(CCC2)C)cc1C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C19H24N2O4S2/c1-3-25-16-8-6-15(7-9-16)20-19(22)18-11-17(13-26-18)27(23,24)21-10-4-5-14(2)12-21/h6-9,11,13-14H,3-5,10,12H2,1-2H3,(H,20,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.543 g/mol  logS: -4.40861  SlogP: 3.8197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608823  Sterimol/B1: 3.88247  Sterimol/B2: 4.45064  Sterimol/B3: 4.58826
  Sterimol/B4: 6.42757  Sterimol/L: 19.5109 
 
 Surface and Volume Properties
  Accessible surface: 668.519  Positive charged surface: 400.499  Negative charged surface: 268.02  Volume: 368.25
  Hydrophobic surface: 517.007  Hydrophilic surface: 151.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.