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IFLAB-ZINC05154837

 MMsINC code: MMs02076591
Type: Neutral
Formula: C19H18N2OS
SMILES:   S(Cc1cc(ccc1C)C)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C19H18N2OS/c1-13-8-9-14(2)16(10-13)12-23-19-20-17(11-18(22)21-19)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=41.0163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.432 g/mol  logS: -6.49688  SlogP: 4.32994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118483  Sterimol/B1: 2.31657  Sterimol/B2: 4.49255  Sterimol/B3: 6.83703
  Sterimol/B4: 7.11258  Sterimol/L: 16.2803 
 
 Surface and Volume Properties
  Accessible surface: 581.337  Positive charged surface: 311.459  Negative charged surface: 269.878  Volume: 316.5
  Hydrophobic surface: 462.586  Hydrophilic surface: 118.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.