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NCID-ZINC01666224

 MMsINC code: MMs02302392
Type: Neutral
Formula: C20H16N2S2
SMILES:   s1c2c(nc1SCN(c1ccccc1)c1ccccc1)cccc2
InChI:   InChI=1/C20H16N2S2/c1-3-9-16(10-4-1)22(17-11-5-2-6-12-17)15-23-20-21-18-13-7-8-14-19(18)24-20/h1-14H,15H2

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Potential Energy
Epot(MMFF94)=101.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.494 g/mol  logS: -6.94424  SlogP: 6.1842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126441  Sterimol/B1: 2.52019  Sterimol/B2: 3.97256  Sterimol/B3: 5.12675
  Sterimol/B4: 6.13488  Sterimol/L: 15.5988 
 
 Surface and Volume Properties
  Accessible surface: 554.106  Positive charged surface: 304.78  Negative charged surface: 249.327  Volume: 327.875
  Hydrophobic surface: 482.375  Hydrophilic surface: 71.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.