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ASINEX-ZINC00317064

 MMsINC code: MMs00117357
Type: Neutral
Formula: C13H19NO2S
SMILES:   s1cccc1C(OC(CN1CCCCC1)C)=O
InChI:   InChI=1/C13H19NO2S/c1-11(10-14-7-3-2-4-8-14)16-13(15)12-6-5-9-17-12/h5-6,9,11H,2-4,7-8,10H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.366 g/mol  logS: -2.55253  SlogP: 2.7793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155659  Sterimol/B1: 2.1766  Sterimol/B2: 3.55145  Sterimol/B3: 4.13372
  Sterimol/B4: 7.67156  Sterimol/L: 13.3734 
 
 Surface and Volume Properties
  Accessible surface: 497.435  Positive charged surface: 317.479  Negative charged surface: 179.955  Volume: 249.375
  Hydrophobic surface: 449.778  Hydrophilic surface: 47.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00117358
ASINEX-ZINC00317064