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PUBCHEM-ZINC06885267

 MMsINC code: MMs03889642
Type: Neutral
Formula: C15H19NOS
SMILES:   S(Cc1ccccc1)C/1CCC=CCC\C\1=N\O
InChI:   InChI=1/C15H19NOS/c17-16-14-10-6-1-2-7-11-15(14)18-12-13-8-4-3-5-9-13/h1-5,8-9,15,17H,6-7,10-12H2/b2-1+,16-14-/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=111.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.389 g/mol  logS: -2.99908  SlogP: 4.5152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137775  Sterimol/B1: 3.6179  Sterimol/B2: 4.15699  Sterimol/B3: 4.26158
  Sterimol/B4: 4.69154  Sterimol/L: 14.1169 
 
 Surface and Volume Properties
  Accessible surface: 492.793  Positive charged surface: 314.161  Negative charged surface: 178.632  Volume: 265.125
  Hydrophobic surface: 397.066  Hydrophilic surface: 95.727
 
 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: no related molecules available.