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ASINEX-ZINC03683961

 MMsINC code: MMs00289962
Type: Neutral
Formula: C14H21NO2S
SMILES:   S(CCCCN1CCOCC1)c1ccc(O)cc1
InChI:   InChI=1/C14H21NO2S/c16-13-3-5-14(6-4-13)18-12-2-1-7-15-8-10-17-11-9-15/h3-6,16H,1-2,7-12H2

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Potential Energy
Epot(MMFF94)=55.9909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.393 g/mol  logS: -2.63724  SlogP: 2.5967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256007  Sterimol/B1: 3.15434  Sterimol/B2: 3.22067  Sterimol/B3: 3.42664
  Sterimol/B4: 4.62846  Sterimol/L: 17.6862 
 
 Surface and Volume Properties
  Accessible surface: 530.496  Positive charged surface: 390.357  Negative charged surface: 140.139  Volume: 270.125
  Hydrophobic surface: 430.469  Hydrophilic surface: 100.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00289963
ASINEX-ZINC03683961