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PUBCHEM-ZINC04894138

 MMsINC code: MMs03182221
Type: Neutral
Formula: C14H16N4OS
SMILES:   S(C(C(=O)c1ccc(cc1)C)C)c1nc(N)cc(n1)N
InChI:   InChI=1/C14H16N4OS/c1-8-3-5-10(6-4-8)13(19)9(2)20-14-17-11(15)7-12(16)18-14/h3-7,9H,1-2H3,(H4,15,16,17,18)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=27.5178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.375 g/mol  logS: -4.87554  SlogP: 2.31292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389338  Sterimol/B1: 2.54993  Sterimol/B2: 3.36103  Sterimol/B3: 4.39373
  Sterimol/B4: 5.80684  Sterimol/L: 16.7949 
 
 Surface and Volume Properties
  Accessible surface: 522.887  Positive charged surface: 311.543  Negative charged surface: 211.344  Volume: 272.875
  Hydrophobic surface: 275.615  Hydrophilic surface: 247.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.