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ENAMINE-ZINC03888734

 MMsINC code: MMs01529783
Type: Neutral
Formula: C17H19N3S
SMILES:   s1cc(nc1N)-c1cc(n(CCc2ccccc2)c1C)C
InChI:   InChI=1/C17H19N3S/c1-12-10-15(16-11-21-17(18)19-16)13(2)20(12)9-8-14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H2,18,19)

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Potential Energy
Epot(MMFF94)=38.0994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.426 g/mol  logS: -3.76569  SlogP: 4.31971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228873  Sterimol/B1: 2.35394  Sterimol/B2: 2.76481  Sterimol/B3: 3.00572
  Sterimol/B4: 8.01751  Sterimol/L: 16.8232 
 
 Surface and Volume Properties
  Accessible surface: 546.056  Positive charged surface: 309.284  Negative charged surface: 231.208  Volume: 299
  Hydrophobic surface: 447.133  Hydrophilic surface: 98.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.