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PUBCHEM-ZINC02490413

 MMsINC code: MMs02889349
Type: Neutral
Formula: C16H25NOS
SMILES:   S(CCCCN1CCCCCC1)c1ccc(O)cc1
InChI:   InChI=1/C16H25NOS/c18-15-7-9-16(10-8-15)19-14-6-5-13-17-11-3-1-2-4-12-17/h7-10,18H,1-6,11-14H2

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Potential Energy
Epot(MMFF94)=49.7294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.448 g/mol  logS: -3.30168  SlogP: 4.1405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295866  Sterimol/B1: 3.31518  Sterimol/B2: 3.32479  Sterimol/B3: 3.6387
  Sterimol/B4: 4.62233  Sterimol/L: 17.8635 
 
 Surface and Volume Properties
  Accessible surface: 556.52  Positive charged surface: 398.977  Negative charged surface: 157.544  Volume: 291.625
  Hydrophobic surface: 471.15  Hydrophilic surface: 85.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02889350
PUBCHEM-ZINC02490413