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ASINEX-ZINC00814550

 MMsINC code: MMs00177697
Type: Neutral
Formula: C19H24N2O3S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCC(CC1)C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H24N2O3S/c1-15-9-11-21(12-10-15)19(22)14-20(2)25(23,24)18-8-7-16-5-3-4-6-17(16)13-18/h3-8,13,15H,9-12,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.478 g/mol  logS: -4.51227  SlogP: 2.7188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105916  Sterimol/B1: 2.67227  Sterimol/B2: 4.37168  Sterimol/B3: 4.88024
  Sterimol/B4: 7.48584  Sterimol/L: 15.1874 
 
 Surface and Volume Properties
  Accessible surface: 588.557  Positive charged surface: 391.396  Negative charged surface: 189.856  Volume: 344.125
  Hydrophobic surface: 497.259  Hydrophilic surface: 91.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.