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OAKWOOD-ZINC04245339

 MMsINC code: MMs02549839
Type: Neutral
Formula: C21H16N2S
SMILES:   s1c(c(nc1-c1cc(N)ccc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H16N2S/c22-18-13-7-12-17(14-18)21-23-19(15-8-3-1-4-9-15)20(24-21)16-10-5-2-6-11-16/h1-14H,22H2

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Potential Energy
Epot(MMFF94)=92.4406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.439 g/mol  logS: -7.45141  SlogP: 5.7263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380787  Sterimol/B1: 2.50754  Sterimol/B2: 2.79975  Sterimol/B3: 3.59645
  Sterimol/B4: 8.80186  Sterimol/L: 15.8411 
 
 Surface and Volume Properties
  Accessible surface: 577.096  Positive charged surface: 325.89  Negative charged surface: 251.205  Volume: 322.375
  Hydrophobic surface: 504.11  Hydrophilic surface: 72.986
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.