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PUBCHEM-ZINC05884858

 MMsINC code: MMs03428313
Type: Neutral
Formula: C17H22N2OS
SMILES:   S(C(CC)C)C=1NC(=O)C(C)=C(N=1)Cc1ccccc1C
InChI:   InChI=1/C17H22N2OS/c1-5-12(3)21-17-18-15(13(4)16(20)19-17)10-14-9-7-6-8-11(14)2/h6-9,12H,5,10H2,1-4H3,(H,18,19,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=47.3842 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: 0.159134  Sterimol/B1: 2.15157  Sterimol/B2: 4.67558  Sterimol/B3: 5.17485
  Sterimol/B4: 6.64094  Sterimol/L: 13.4201 
 
 Surface and Volume Properties
  Accessible surface: 526.653  Positive charged surface: 323.59  Negative charged surface: 203.063  Volume: 304.25
  Hydrophobic surface: 385.785  Hydrophilic surface: 140.868
 
 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.