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ENAMINE-ZINC03456253

 MMsINC code: MMs01454170
Type: Neutral
Formula: C19H15N3S
SMILES:   s1cccc1-c1nc(Nc2cc(ccc2)C)c2c(n1)cccc2
InChI:   InChI=1/C19H15N3S/c1-13-6-4-7-14(12-13)20-18-15-8-2-3-9-16(15)21-19(22-18)17-10-5-11-23-17/h2-12H,1H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=76.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.416 g/mol  logS: -6.84813  SlogP: 5.41032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329779  Sterimol/B1: 2.3742  Sterimol/B2: 3.96693  Sterimol/B3: 5.90169
  Sterimol/B4: 7.96936  Sterimol/L: 14.1063 
 
 Surface and Volume Properties
  Accessible surface: 548.909  Positive charged surface: 289.066  Negative charged surface: 254.733  Volume: 306.25
  Hydrophobic surface: 508.415  Hydrophilic surface: 40.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.