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PUBCHEM-ZINC03309353

 MMsINC code: MMs03011533
Type: Neutral
Formula: C18H16N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)NCc1ccc(cc1)C)cccc2
InChI:   InChI=1/C18H16N4OS2/c1-12-6-8-13(9-7-12)10-19-16(23)11-24-17-20-21-18-22(17)14-4-2-3-5-15(14)25-18/h2-9H,10-11H2,1H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=74.6443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.485 g/mol  logS: -6.94457  SlogP: 3.71522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229764  Sterimol/B1: 3.61255  Sterimol/B2: 3.62913  Sterimol/B3: 4.38175
  Sterimol/B4: 5.21552  Sterimol/L: 20.8489 
 
 Surface and Volume Properties
  Accessible surface: 636.771  Positive charged surface: 324.415  Negative charged surface: 312.356  Volume: 335.625
  Hydrophobic surface: 489.302  Hydrophilic surface: 147.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.