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NCID-ZINC01655105

 MMsINC code: MMs02293728
Type: Neutral
Formula: C17H18N2OS
SMILES:   S(CC=C)C1=N\C(=C/c2ccc(cc2)C)\C(=O)N1CC=C
InChI:   InChI=1/C17H18N2OS/c1-4-10-19-16(20)15(18-17(19)21-11-5-2)12-14-8-6-13(3)7-9-14/h4-9,12H,1-2,10-11H2,3H3/b15-12-

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Potential Energy
Epot(MMFF94)=51.6034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.41 g/mol  logS: -5.14153  SlogP: 3.63932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468397  Sterimol/B1: 3.27617  Sterimol/B2: 3.30008  Sterimol/B3: 6.08167
  Sterimol/B4: 6.45357  Sterimol/L: 15.6219 
 
 Surface and Volume Properties
  Accessible surface: 567.874  Positive charged surface: 316.831  Negative charged surface: 251.042  Volume: 301.5
  Hydrophobic surface: 390.553  Hydrophilic surface: 177.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.