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ENAMINE-ZINC03296644

 MMsINC code: MMs01356262
Type: Neutral
Formula: C19H20N4OS
SMILES:   s1c2CCCc2c2c1ncnc2N1CCN(CC1)c1ccc(O)cc1
InChI:   InChI=1/C19H20N4OS/c24-14-6-4-13(5-7-14)22-8-10-23(11-9-22)18-17-15-2-1-3-16(15)25-19(17)21-12-20-18/h4-7,12,24H,1-3,8-11H2

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Potential Energy
Epot(MMFF94)=197.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.462 g/mol  logS: -4.87357  SlogP: 3.21214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889814  Sterimol/B1: 2.52681  Sterimol/B2: 4.63445  Sterimol/B3: 5.40974
  Sterimol/B4: 6.08734  Sterimol/L: 16.7572 
 
 Surface and Volume Properties
  Accessible surface: 583.579  Positive charged surface: 403.789  Negative charged surface: 175.789  Volume: 329.25
  Hydrophobic surface: 444.881  Hydrophilic surface: 138.698
 
 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.