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ASINEX-ZINC00134223

 MMsINC code: MMs00080805
Type: Neutral
Formula: C19H18N2OS
SMILES:   s1c(cnc1NC(=O)c1ccc(cc1)C)Cc1cc(ccc1)C
InChI:   InChI=1/C19H18N2OS/c1-13-6-8-16(9-7-13)18(22)21-19-20-12-17(23-19)11-15-5-3-4-14(2)10-15/h3-10,12H,11H2,1-2H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=68.0857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.432 g/mol  logS: -5.72993  SlogP: 4.60301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587281  Sterimol/B1: 3.14584  Sterimol/B2: 4.11676  Sterimol/B3: 4.3451
  Sterimol/B4: 5.03511  Sterimol/L: 18.8713 
 
 Surface and Volume Properties
  Accessible surface: 599.948  Positive charged surface: 347.774  Negative charged surface: 252.174  Volume: 318.125
  Hydrophobic surface: 537.168  Hydrophilic surface: 62.78
 
 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.