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PUBCHEM-ZINC05730497

 MMsINC code: MMs03362611
Type: Neutral
Formula: C17H16N2S
SMILES:   S1C(C=C(N=C1N)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C17H16N2S/c1-12-7-9-13(10-8-12)15-11-16(20-17(18)19-15)14-5-3-2-4-6-14/h2-11,16H,1H3,(H2,18,19)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=48.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.395 g/mol  logS: -5.74164  SlogP: 4.23422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156874  Sterimol/B1: 3.47304  Sterimol/B2: 3.50408  Sterimol/B3: 5.0114
  Sterimol/B4: 6.1127  Sterimol/L: 14.6003 
 
 Surface and Volume Properties
  Accessible surface: 522.316  Positive charged surface: 300.178  Negative charged surface: 222.138  Volume: 277.375
  Hydrophobic surface: 405.807  Hydrophilic surface: 116.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.