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ENAMINE-ZINC03490742

 MMsINC code: MMs01471118
Type: Neutral
Formula: C19H20N4OS
SMILES:   S(C(C(=O)Nc1ccc(N(C)C)cc1)C)c1ncnc2c1cccc2
InChI:   InChI=1/C19H20N4OS/c1-13(18(24)22-14-8-10-15(11-9-14)23(2)3)25-19-16-6-4-5-7-17(16)20-12-21-19/h4-13H,1-3H3,(H,22,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=105.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.462 g/mol  logS: -5.71813  SlogP: 3.8151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130418  Sterimol/B1: 2.43829  Sterimol/B2: 2.93447  Sterimol/B3: 3.70598
  Sterimol/B4: 6.82076  Sterimol/L: 19.9577 
 
 Surface and Volume Properties
  Accessible surface: 628.402  Positive charged surface: 416.972  Negative charged surface: 205.466  Volume: 339.25
  Hydrophobic surface: 491.753  Hydrophilic surface: 136.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.