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ASINEX-ZINC00178194

 MMsINC code: MMs00085491
Type: Neutral
Formula: C11H22N2O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)C1CCCC1)CC
InChI:   InChI=1/C11H22N2O2S/c1-2-16(14,15)13-9-7-12(8-10-13)11-5-3-4-6-11/h11H,2-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.375 g/mol  logS: -0.80444  SlogP: 0.8963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109228  Sterimol/B1: 2.56432  Sterimol/B2: 3.51885  Sterimol/B3: 3.65823
  Sterimol/B4: 4.87691  Sterimol/L: 13.8802 
 
 Surface and Volume Properties
  Accessible surface: 460.316  Positive charged surface: 347.989  Negative charged surface: 112.327  Volume: 240.75
  Hydrophobic surface: 379.365  Hydrophilic surface: 80.951
 
 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


MMs00085492
ASINEX-ZINC00178194