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NCID-ZINC01655109

 MMsINC code: MMs02293732
Type: Neutral
Formula: C17H18N2OS
SMILES:   S(C\C=C\C)C1=N\C(=C/c2ccccc2)\C(=O)N1CC=C
InChI:   InChI=1/C17H18N2OS/c1-3-5-12-21-17-18-15(16(20)19(17)11-4-2)13-14-9-7-6-8-10-14/h3-10,13H,2,11-12H2,1H3/b5-3+,15-13+

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Potential Energy
Epot(MMFF94)=49.7865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.41 g/mol  logS: -4.99801  SlogP: 3.721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534133  Sterimol/B1: 2.92273  Sterimol/B2: 3.22725  Sterimol/B3: 3.73009
  Sterimol/B4: 7.9615  Sterimol/L: 17.4901 
 
 Surface and Volume Properties
  Accessible surface: 583.245  Positive charged surface: 353.63  Negative charged surface: 229.615  Volume: 301.75
  Hydrophobic surface: 442.036  Hydrophilic surface: 141.209
 
 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.