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ENAMINE-ZINC03495565

 MMsINC code: MMs01473726
Type: Neutral
Formula: C18H15N3OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)c1cc(ccc1C)C)cccc2
InChI:   InChI=1/C18H15N3OS2/c1-11-7-8-12(2)13(9-11)15(22)10-23-17-19-20-18-21(17)14-5-3-4-6-16(14)24-18/h3-9H,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=97.5757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.47 g/mol  logS: -7.57727  SlogP: 4.32374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00617887  Sterimol/B1: 2.30191  Sterimol/B2: 2.52767  Sterimol/B3: 2.69108
  Sterimol/B4: 7.5657  Sterimol/L: 17.6827 
 
 Surface and Volume Properties
  Accessible surface: 582.847  Positive charged surface: 284.868  Negative charged surface: 297.979  Volume: 321.25
  Hydrophobic surface: 472.272  Hydrophilic surface: 110.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.