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ASINEX-ZINC00899716

 MMsINC code: MMs00212224
Type: Neutral
Formula: C19H24N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CC(C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H24N2O3S/c1-15(2)13-19(22)20-9-11-21(12-10-20)25(23,24)18-8-7-16-5-3-4-6-17(16)14-18/h3-8,14-15H,9-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.478 g/mol  logS: -4.63131  SlogP: 2.7188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881914  Sterimol/B1: 3.30059  Sterimol/B2: 3.64393  Sterimol/B3: 4.81953
  Sterimol/B4: 5.8168  Sterimol/L: 17.9972 
 
 Surface and Volume Properties
  Accessible surface: 610.216  Positive charged surface: 381.374  Negative charged surface: 217.771  Volume: 343.375
  Hydrophobic surface: 494.943  Hydrophilic surface: 115.273
 
 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.