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ANALYTICONDISCOVERY-ZINC05414052

 MMsINC code: MMs00036883
Type: Neutral
Formula: C13H24N2O3S
SMILES:   S(=O)(=O)(N1CC(CC)C(CC1)CC(=O)NC1CC1)C
InChI:   InChI=1/C13H24N2O3S/c1-3-10-9-15(19(2,17)18)7-6-11(10)8-13(16)14-12-4-5-12/h10-12H,3-9H2,1-2H3,(H,14,16)/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.412 g/mol  logS: -1.42715  SlogP: 0.9628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101237  Sterimol/B1: 2.29554  Sterimol/B2: 3.45338  Sterimol/B3: 4.28283
  Sterimol/B4: 7.07118  Sterimol/L: 15.2621 
 
 Surface and Volume Properties
  Accessible surface: 512.3  Positive charged surface: 342.265  Negative charged surface: 170.035  Volume: 278
  Hydrophobic surface: 346.535  Hydrophilic surface: 165.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.