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IFLAB-ZINC05153513

 MMsINC code: MMs02075207
Type: Neutral
Formula: C18H24N2O3S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc2CCC(=O)N3CCc(c1)c23
InChI:   InChI=1/C18H24N2O3S/c1-12-7-13(2)11-19(10-12)24(22,23)16-8-14-3-4-17(21)20-6-5-15(9-16)18(14)20/h8-9,12-13H,3-7,10-11H2,1-2H3/t12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.467 g/mol  logS: -2.80189  SlogP: 2.18844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167433  Sterimol/B1: 2.56269  Sterimol/B2: 3.14943  Sterimol/B3: 6.04686
  Sterimol/B4: 6.3884  Sterimol/L: 13.9067 
 
 Surface and Volume Properties
  Accessible surface: 544.235  Positive charged surface: 378.506  Negative charged surface: 165.729  Volume: 322.75
  Hydrophobic surface: 411.809  Hydrophilic surface: 132.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.