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ASINEX-ZINC05023459

 MMsINC code: MMs00438420
Type: Neutral
Formula: C13H26N2O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)C1CCCCCCC1)C
InChI:   InChI=1/C13H26N2O2S/c1-18(16,17)15-11-9-14(10-12-15)13-7-5-3-2-4-6-8-13/h13H,2-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.429 g/mol  logS: -2.02289  SlogP: 1.6765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137885  Sterimol/B1: 2.40245  Sterimol/B2: 2.66139  Sterimol/B3: 4.2952
  Sterimol/B4: 5.65357  Sterimol/L: 13.6301 
 
 Surface and Volume Properties
  Accessible surface: 478.722  Positive charged surface: 345.399  Negative charged surface: 133.323  Volume: 267.375
  Hydrophobic surface: 410.629  Hydrophilic surface: 68.093
 
 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


MMs00438421
ASINEX-ZINC05023459