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PUBCHEM-ZINC01527103

 MMsINC code: MMs02812612
Type: Neutral
Formula: C18H18N2OS
SMILES:   s1cc(nc1-n1cccc1C=O)-c1ccc(cc1)C(CC)C
InChI:   InChI=1/C18H18N2OS/c1-3-13(2)14-6-8-15(9-7-14)17-12-22-18(19-17)20-10-4-5-16(20)11-21/h4-13H,3H2,1-2H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=66.3469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -5.59113  SlogP: 4.9268  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0302637  Sterimol/B1: 2.39488  Sterimol/B2: 4.23261  Sterimol/B3: 4.83672
  Sterimol/B4: 5.65302  Sterimol/L: 17.7643 
 
 Surface and Volume Properties
  Accessible surface: 561.902  Positive charged surface: 291.748  Negative charged surface: 270.155  Volume: 306.875
  Hydrophobic surface: 418.612  Hydrophilic surface: 143.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.