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ASINEX-ZINC04890605

 MMsINC code: MMs00395718
Type: Neutral
Formula: C16H24N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCC(CC1)C)C)c1ccc(OC)cc1
InChI:   InChI=1/C16H24N2O4S/c1-13-8-10-18(11-9-13)16(19)12-17(2)23(20,21)15-6-4-14(22-3)5-7-15/h4-7,13H,8-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.444 g/mol  logS: -2.68477  SlogP: 1.5742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960844  Sterimol/B1: 2.81434  Sterimol/B2: 4.62722  Sterimol/B3: 4.67582
  Sterimol/B4: 7.14142  Sterimol/L: 14.7037 
 
 Surface and Volume Properties
  Accessible surface: 571.858  Positive charged surface: 424.796  Negative charged surface: 147.061  Volume: 319.125
  Hydrophobic surface: 469.993  Hydrophilic surface: 101.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.