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CHEMDIV-ZINC03655163

 MMsINC code: MMs00914746
Type: Neutral
Formula: C22H16N2S2
SMILES:   s1c2c(nc1-c1ccc(cc1)C)cc1sc(nc1c2)-c1ccc(cc1)C
InChI:   InChI=1/C22H16N2S2/c1-13-3-7-15(8-4-13)21-23-17-11-20-18(12-19(17)25-21)24-22(26-20)16-9-5-14(2)6-10-16/h3-12H,1-2H3

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Potential Energy
Epot(MMFF94)=75.4151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.516 g/mol  logS: -9.07426  SlogP: 6.85684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0019789  Sterimol/B1: 2.18768  Sterimol/B2: 2.51237  Sterimol/B3: 3.81017
  Sterimol/B4: 4.14626  Sterimol/L: 22.348 
 
 Surface and Volume Properties
  Accessible surface: 647.675  Positive charged surface: 330.729  Negative charged surface: 316.946  Volume: 351.75
  Hydrophobic surface: 595.954  Hydrophilic surface: 51.721
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.