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ENAMINE-ZINC03325104

 MMsINC code: MMs01372614
Type: Neutral
Formula: C18H17N3OS
SMILES:   s1c(C(=O)Nc2ccccc2)c(nc1NCc1ccccc1)C
InChI:   InChI=1/C18H17N3OS/c1-13-16(17(22)21-15-10-6-3-7-11-15)23-18(20-13)19-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H,19,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=58.8257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.42 g/mol  logS: -4.85691  SlogP: 4.58232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361155  Sterimol/B1: 2.19029  Sterimol/B2: 3.03012  Sterimol/B3: 4.22444
  Sterimol/B4: 7.97455  Sterimol/L: 19.7159 
 
 Surface and Volume Properties
  Accessible surface: 593.056  Positive charged surface: 343.108  Negative charged surface: 249.948  Volume: 310.375
  Hydrophobic surface: 512.796  Hydrophilic surface: 80.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.