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PUBCHEM-ZINC06694563

 MMsINC code: MMs03842666
Type: Neutral
Formula: C23H16N4S2
SMILES:   s1cccc1-c1[nH]c2cc(ccc2n1)Cc1cc2[nH]c(nc2cc1)-c1sccc1
InChI:   InChI=1/C23H16N4S2/c1-3-20(28-9-1)22-24-16-7-5-14(12-18(16)26-22)11-15-6-8-17-19(13-15)27-23(25-17)21-4-2-10-29-21/h1-10,12-13H,11H2,(H,24,26)(H,25,27)

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Potential Energy
Epot(MMFF94)=64.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.541 g/mol  logS: -8.95708  SlogP: 6.48697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561232  Sterimol/B1: 2.57864  Sterimol/B2: 3.15827  Sterimol/B3: 4.66802
  Sterimol/B4: 8.13125  Sterimol/L: 19.9115 
 
 Surface and Volume Properties
  Accessible surface: 677.439  Positive charged surface: 341.269  Negative charged surface: 336.171  Volume: 375.125
  Hydrophobic surface: 601.507  Hydrophilic surface: 75.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.