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CHEMDIV-ZINC02271722

 MMsINC code: MMs00872787
Type: Neutral
Formula: C20H14N2S2
SMILES:   S(\C=C\Sc1nc2c(cc1)cccc2)c1nc2c(cc1)cccc2
InChI:   InChI=1/C20H14N2S2/c1-3-7-17-15(5-1)9-11-19(21-17)23-13-14-24-20-12-10-16-6-2-4-8-18(16)22-20/h1-14H/b14-13+

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Potential Energy
Epot(MMFF94)=72.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.478 g/mol  logS: -7.06094  SlogP: 6.1386  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.01213e-08  Sterimol/B1: 2.18453  Sterimol/B2: 2.18602  Sterimol/B3: 3.89851
  Sterimol/B4: 5.84165  Sterimol/L: 19.8924 
 
 Surface and Volume Properties
  Accessible surface: 611.288  Positive charged surface: 272.155  Negative charged surface: 328.062  Volume: 325.5
  Hydrophobic surface: 502.013  Hydrophilic surface: 109.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.