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PUBCHEM-ZINC06000027

 MMsINC code: MMs03483746
Type: Neutral
Formula: C16H19NOS
SMILES:   s1c2c(cccc2)c(O)c1\C=N\C1CCCCCC1
InChI:   InChI=1/C16H19NOS/c18-16-13-9-5-6-10-14(13)19-15(16)11-17-12-7-3-1-2-4-8-12/h5-6,9-12,18H,1-4,7-8H2/b17-11+

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Potential Energy
Epot(MMFF94)=61.2534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.4 g/mol  logS: -4.76352  SlogP: 4.7486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618682  Sterimol/B1: 3.61175  Sterimol/B2: 3.84532  Sterimol/B3: 4.01905
  Sterimol/B4: 4.46546  Sterimol/L: 16.3784 
 
 Surface and Volume Properties
  Accessible surface: 527.477  Positive charged surface: 334.736  Negative charged surface: 187.205  Volume: 271.125
  Hydrophobic surface: 472.272  Hydrophilic surface: 55.205
 
 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: no related molecules available.