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IFLAB-ZINC05153465

 MMsINC code: MMs02075160
Type: Neutral
Formula: C19H24N2O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(OCC)=O)c1cc2CCC(=O)N3CCc(c1)c23
InChI:   InChI=1/C19H24N2O5S/c1-2-26-19(23)13-5-8-20(9-6-13)27(24,25)16-11-14-3-4-17(22)21-10-7-15(12-16)18(14)21/h11-13H,2-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.476 g/mol  logS: -2.68844  SlogP: 1.48564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495075  Sterimol/B1: 2.72363  Sterimol/B2: 3.25836  Sterimol/B3: 5.55191
  Sterimol/B4: 5.9219  Sterimol/L: 19.4386 
 
 Surface and Volume Properties
  Accessible surface: 636.738  Positive charged surface: 443.152  Negative charged surface: 193.586  Volume: 351
  Hydrophobic surface: 484.778  Hydrophilic surface: 151.96
 
 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.