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PUBCHEM-ZINC05773870

 MMsINC code: MMs03382313
Type: Neutral
Formula: C15H21NOS
SMILES:   S(Cc1ccccc1)C/1CCCCCC\C\1=N/O
InChI:   InChI=1/C15H21NOS/c17-16-14-10-6-1-2-7-11-15(14)18-12-13-8-4-3-5-9-13/h3-5,8-9,15,17H,1-2,6-7,10-12H2/b16-14+/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=102.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.405 g/mol  logS: -4.1634  SlogP: 4.7392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106893  Sterimol/B1: 3.68474  Sterimol/B2: 3.72128  Sterimol/B3: 3.89458
  Sterimol/B4: 5.37592  Sterimol/L: 14.8643 
 
 Surface and Volume Properties
  Accessible surface: 502.586  Positive charged surface: 320.61  Negative charged surface: 181.975  Volume: 267.875
  Hydrophobic surface: 415.485  Hydrophilic surface: 87.101
 
 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.