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ENAMINE-ZINC03495547

 MMsINC code: MMs01473714
Type: Neutral
Formula: C18H20N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)NCCC=1CCCCC=1)cccc2
InChI:   InChI=1/C18H20N4OS2/c23-16(19-11-10-13-6-2-1-3-7-13)12-24-17-20-21-18-22(17)14-8-4-5-9-15(14)25-18/h4-6,8-9H,1-3,7,10-12H2,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.517 g/mol  logS: -6.6701  SlogP: 3.8307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239441  Sterimol/B1: 2.49127  Sterimol/B2: 3.46882  Sterimol/B3: 3.51901
  Sterimol/B4: 7.53764  Sterimol/L: 20.663 
 
 Surface and Volume Properties
  Accessible surface: 642.069  Positive charged surface: 374.642  Negative charged surface: 267.427  Volume: 344.875
  Hydrophobic surface: 491.736  Hydrophilic surface: 150.333
 
 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.