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CHEMBRIDGE-ZINC01054649

 MMsINC code: MMs00654182
Type: Neutral
Formula: C18H20N4OS
SMILES:   s1cc(C(=O)Nc2ncn(n2)Cc2cc(ccc2)C)c(CC)c1C
InChI:   InChI=1/C18H20N4OS/c1-4-15-13(3)24-10-16(15)17(23)20-18-19-11-22(21-18)9-14-7-5-6-12(2)8-14/h5-8,10-11H,4,9H2,1-3H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=48.0516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.451 g/mol  logS: -5.33377  SlogP: 4.08581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876578  Sterimol/B1: 2.54261  Sterimol/B2: 3.59428  Sterimol/B3: 5.52224
  Sterimol/B4: 6.89219  Sterimol/L: 17.6376 
 
 Surface and Volume Properties
  Accessible surface: 613.166  Positive charged surface: 378.568  Negative charged surface: 234.599  Volume: 329.875
  Hydrophobic surface: 517.456  Hydrophilic surface: 95.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.