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ASINEX-ZINC00178227

 MMsINC code: MMs00085517
Type: Neutral
Formula: C10H22N2O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C)C)CCC
InChI:   InChI=1/C10H22N2O2S/c1-4-9-15(13,14)12-7-5-11(6-8-12)10(2)3/h10H,4-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.364 g/mol  logS: -0.70471  SlogP: 0.7522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802197  Sterimol/B1: 2.93605  Sterimol/B2: 3.00063  Sterimol/B3: 4.00591
  Sterimol/B4: 4.25999  Sterimol/L: 15.0643 
 
 Surface and Volume Properties
  Accessible surface: 457.965  Positive charged surface: 333.235  Negative charged surface: 124.73  Volume: 232.5
  Hydrophobic surface: 340.586  Hydrophilic surface: 117.379
 
 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


MMs00085518
ASINEX-ZINC00178227