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ENAMINE-ZINC00628132

 MMsINC code: MMs01234186
Type: Neutral
Formula: C17H14N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)Nc1cc(ccc1)C)cccc2
InChI:   InChI=1/C17H14N4OS2/c1-11-5-4-6-12(9-11)18-15(22)10-23-16-19-20-17-21(16)13-7-2-3-8-14(13)24-17/h2-9H,10H2,1H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=91.6041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.458 g/mol  logS: -7.00053  SlogP: 3.77112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153147  Sterimol/B1: 2.3094  Sterimol/B2: 3.84447  Sterimol/B3: 4.92188
  Sterimol/B4: 5.00587  Sterimol/L: 19.0343 
 
 Surface and Volume Properties
  Accessible surface: 585.314  Positive charged surface: 294.292  Negative charged surface: 291.021  Volume: 315.875
  Hydrophobic surface: 449.284  Hydrophilic surface: 136.03
 
 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.