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PUBCHEM-ZINC04405811

 MMsINC code: MMs03119360
Type: Neutral
Formula: C16H17N3O2S2
SMILES:   s1cc(nc1CSc1oc2c(n1)cc(cc2)C)C(=O)NCCC
InChI:   InChI=1/C16H17N3O2S2/c1-3-6-17-15(20)12-8-22-14(18-12)9-23-16-19-11-7-10(2)4-5-13(11)21-16/h4-5,7-8H,3,6,9H2,1-2H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=32.3226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.463 g/mol  logS: -5.40933  SlogP: 4.29122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301121  Sterimol/B1: 2.55935  Sterimol/B2: 3.67833  Sterimol/B3: 4.01577
  Sterimol/B4: 8.79728  Sterimol/L: 19.6281 
 
 Surface and Volume Properties
  Accessible surface: 628.755  Positive charged surface: 364.278  Negative charged surface: 264.477  Volume: 315.625
  Hydrophobic surface: 466.54  Hydrophilic surface: 162.215
 
 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.