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PUBCHEM-ZINC06814818

 MMsINC code: MMs03865349
Type: Neutral
Formula: C15H19NOS
SMILES:   S(C/1CCC=CCC\C\1=N\O)c1ccc(cc1)C
InChI:   InChI=1/C15H19NOS/c1-12-8-10-13(11-9-12)18-15-7-5-3-2-4-6-14(15)16-17/h2-3,8-11,15,17H,4-7H2,1H3/b3-2+,16-14-/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=116.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.389 g/mol  logS: -3.52896  SlogP: 4.41612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121789  Sterimol/B1: 2.94759  Sterimol/B2: 3.69412  Sterimol/B3: 4.16936
  Sterimol/B4: 5.24974  Sterimol/L: 14.1348 
 
 Surface and Volume Properties
  Accessible surface: 481.37  Positive charged surface: 298.321  Negative charged surface: 183.049  Volume: 262.75
  Hydrophobic surface: 380.472  Hydrophilic surface: 100.898
 
 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.