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ASINEX-ZINC04725085

 MMsINC code: MMs00366073
Type: Neutral
Formula: C14H28N2O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)C1CCCCCCC1)CC
InChI:   InChI=1/C14H28N2O2S/c1-2-19(17,18)16-12-10-15(11-13-16)14-8-6-4-3-5-7-9-14/h14H,2-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.456 g/mol  logS: -2.3501  SlogP: 2.0666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112214  Sterimol/B1: 2.54455  Sterimol/B2: 2.88725  Sterimol/B3: 4.18671
  Sterimol/B4: 5.76493  Sterimol/L: 14.6981 
 
 Surface and Volume Properties
  Accessible surface: 509.069  Positive charged surface: 377.264  Negative charged surface: 131.805  Volume: 284
  Hydrophobic surface: 428.403  Hydrophilic surface: 80.666
 
 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


MMs00366074
ASINEX-ZINC04725085