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ASINEX-ZINC00420651

 MMsINC code: MMs00133314
Type: Neutral
Formula: C19H18N2OS
SMILES:   S(CC(=O)Nc1ccccc1)c1nc2c(cc1C)cccc2C
InChI:   InChI=1/C19H18N2OS/c1-13-7-6-8-15-11-14(2)19(21-18(13)15)23-12-17(22)20-16-9-4-3-5-10-16/h3-11H,12H2,1-2H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=86.8074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.432 g/mol  logS: -5.62345  SlogP: 4.58244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138635  Sterimol/B1: 2.3551  Sterimol/B2: 2.50757  Sterimol/B3: 2.98173
  Sterimol/B4: 8.59466  Sterimol/L: 18.1532 
 
 Surface and Volume Properties
  Accessible surface: 584.827  Positive charged surface: 334.249  Negative charged surface: 245.268  Volume: 316.125
  Hydrophobic surface: 500.202  Hydrophilic surface: 84.625
 
 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.