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ASINEX-ZINC00273078

 MMsINC code: MMs00105088
Type: Neutral
Formula: C16H25NOS
SMILES:   S(C(CCCN1CCCCC1)C)c1ccc(O)cc1
InChI:   InChI=1/C16H25NOS/c1-14(19-16-9-7-15(18)8-10-16)6-5-13-17-11-3-2-4-12-17/h7-10,14,18H,2-6,11-13H2,1H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=42.4248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.448 g/mol  logS: -3.42712  SlogP: 4.1389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554466  Sterimol/B1: 2.30356  Sterimol/B2: 3.16078  Sterimol/B3: 3.88485
  Sterimol/B4: 7.10436  Sterimol/L: 16.9367 
 
 Surface and Volume Properties
  Accessible surface: 548.858  Positive charged surface: 398.979  Negative charged surface: 149.879  Volume: 295.375
  Hydrophobic surface: 457.656  Hydrophilic surface: 91.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00105089
ASINEX-ZINC00273078