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ENAMINE-ZINC03495727

 MMsINC code: MMs01473787
Type: Neutral
Formula: C18H14N4O2S2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)Nc1cc(ccc1)C(=O)C)cccc2
InChI:   InChI=1/C18H14N4O2S2/c1-11(23)12-5-4-6-13(9-12)19-16(24)10-25-17-20-21-18-22(17)14-7-2-3-8-15(14)26-18/h2-9H,10H2,1H3,(H,19,24)

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Potential Energy
Epot(MMFF94)=99.9395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.468 g/mol  logS: -6.83888  SlogP: 3.6653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154307  Sterimol/B1: 2.39515  Sterimol/B2: 2.50036  Sterimol/B3: 3.41511
  Sterimol/B4: 7.67264  Sterimol/L: 18.2874 
 
 Surface and Volume Properties
  Accessible surface: 622.656  Positive charged surface: 301.996  Negative charged surface: 320.66  Volume: 335.75
  Hydrophobic surface: 445.407  Hydrophilic surface: 177.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.