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CHEMBRIDGE-ZINC00549305

 MMsINC code: MMs00631921
Type: Neutral
Formula: C19H21N3OS
SMILES:   s1c2c(CC(OC2)(C)C)c2c1ncnc2NCCc1ccccc1
InChI:   InChI=1/C19H21N3OS/c1-19(2)10-14-15(11-23-19)24-18-16(14)17(21-12-22-18)20-9-8-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=79.5163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.463 g/mol  logS: -5.59717  SlogP: 4.46354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692707  Sterimol/B1: 2.41334  Sterimol/B2: 3.57216  Sterimol/B3: 4.98757
  Sterimol/B4: 8.14717  Sterimol/L: 16.5257 
 
 Surface and Volume Properties
  Accessible surface: 595.61  Positive charged surface: 378.428  Negative charged surface: 211.766  Volume: 327.625
  Hydrophobic surface: 456.366  Hydrophilic surface: 139.244
 
 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.