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ASINEX-ZINC00178217

 MMsINC code: MMs00085509
Type: Neutral
Formula: C14H28N2O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)C1CCCCCC1)CCC
InChI:   InChI=1/C14H28N2O2S/c1-2-13-19(17,18)16-11-9-15(10-12-16)14-7-5-3-4-6-8-14/h14H,2-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.456 g/mol  logS: -2.03665  SlogP: 2.0666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114724  Sterimol/B1: 1.969  Sterimol/B2: 3.23973  Sterimol/B3: 4.16614
  Sterimol/B4: 6.89922  Sterimol/L: 14.352 
 
 Surface and Volume Properties
  Accessible surface: 522.587  Positive charged surface: 394.806  Negative charged surface: 127.781  Volume: 289.25
  Hydrophobic surface: 441.064  Hydrophilic surface: 81.523
 
 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


MMs00085510
ASINEX-ZINC00178217