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PUBCHEM-ZINC05885484

 MMsINC code: MMs03428712
Type: Neutral
Formula: C17H22N2OS
SMILES:   S(C(CC)C)C=1NC(=O)C(C)=C(N=1)Cc1cc(ccc1)C
InChI:   InChI=1/C17H22N2OS/c1-5-12(3)21-17-18-15(13(4)16(20)19-17)10-14-8-6-7-11(2)9-14/h6-9,12H,5,10H2,1-4H3,(H,18,19,20)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=34.5299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.442 g/mol  logS: -5.18967  SlogP: 3.82899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146338  Sterimol/B1: 2.33797  Sterimol/B2: 4.93303  Sterimol/B3: 5.11554
  Sterimol/B4: 7.14928  Sterimol/L: 13.6256 
 
 Surface and Volume Properties
  Accessible surface: 545.842  Positive charged surface: 336.411  Negative charged surface: 209.431  Volume: 307.375
  Hydrophobic surface: 403.093  Hydrophilic surface: 142.749
 
 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.