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NCID-ZINC05338863

 MMsINC code: MMs02452059
Type: Neutral
Formula: C13H13N5OS2
SMILES:   s1cc(nc1N(C(=O)C)c1ccccc1)\C=N/NC(=S)N
InChI:   InChI=1/C13H13N5OS2/c1-9(19)18(11-5-3-2-4-6-11)13-16-10(8-21-13)7-15-17-12(14)20/h2-8H,1H3,(H3,14,17,20)/b15-7-

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Potential Energy
Epot(MMFF94)=101.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.413 g/mol  logS: -4.12257  SlogP: 1.9948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.3222  Sterimol/B1: 2.48347  Sterimol/B2: 3.25556  Sterimol/B3: 6.28974
  Sterimol/B4: 7.33482  Sterimol/L: 12.3578 
 
 Surface and Volume Properties
  Accessible surface: 524.74  Positive charged surface: 263.972  Negative charged surface: 260.768  Volume: 281.5
  Hydrophobic surface: 323.196  Hydrophilic surface: 201.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.