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PUBCHEM-ZINC00420774

 MMsINC code: MMs02680689
Type: Neutral
Formula: C14H16N4OS2
SMILES:   s1cc(nc1NC(=S)NCC)CC(=O)Nc1ccccc1
InChI:   InChI=1/C14H16N4OS2/c1-2-15-13(20)18-14-17-11(9-21-14)8-12(19)16-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,16,19)(H2,15,17,18,20)

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Potential Energy
Epot(MMFF94)=120.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.441 g/mol  logS: -4.62779  SlogP: 2.63057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017893  Sterimol/B1: 2.99732  Sterimol/B2: 3.25336  Sterimol/B3: 3.5981
  Sterimol/B4: 7.21247  Sterimol/L: 18.6195 
 
 Surface and Volume Properties
  Accessible surface: 571.982  Positive charged surface: 351.393  Negative charged surface: 220.59  Volume: 289
  Hydrophobic surface: 396.922  Hydrophilic surface: 175.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.