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PUBCHEM-ZINC05711505

 MMsINC code: MMs03355422
Type: Neutral
Formula: C15H15N3OS2
SMILES:   s1c(C(=O)\C=C\c2ccccc2C)c(nc1NC(=S)N)C
InChI:   InChI=1/C15H15N3OS2/c1-9-5-3-4-6-11(9)7-8-12(19)13-10(2)17-15(21-13)18-14(16)20/h3-8H,1-2H3,(H3,16,17,18,20)/b8-7+

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Potential Energy
Epot(MMFF94)=73.7364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.437 g/mol  logS: -5.55948  SlogP: 3.31154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0047446  Sterimol/B1: 2.32915  Sterimol/B2: 2.56098  Sterimol/B3: 3.22738
  Sterimol/B4: 6.7623  Sterimol/L: 17.4704 
 
 Surface and Volume Properties
  Accessible surface: 556.764  Positive charged surface: 290.345  Negative charged surface: 266.419  Volume: 291.75
  Hydrophobic surface: 366.354  Hydrophilic surface: 190.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.