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PUBCHEM-ZINC03495722

 MMsINC code: MMs03015307
Type: Neutral
Formula: C14H15N3OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)C(C)(C)C)cccc2
InChI:   InChI=1/C14H15N3OS2/c1-14(2,3)11(18)8-19-12-15-16-13-17(12)9-6-4-5-7-10(9)20-13/h4-7H,8H2,1-3H3

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Potential Energy
Epot(MMFF94)=70.3623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.426 g/mol  logS: -5.4742  SlogP: 3.4392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0365661  Sterimol/B1: 2.94731  Sterimol/B2: 3.62036  Sterimol/B3: 3.6279
  Sterimol/B4: 6.67927  Sterimol/L: 15.8379 
 
 Surface and Volume Properties
  Accessible surface: 530.007  Positive charged surface: 260.053  Negative charged surface: 269.954  Volume: 276.75
  Hydrophobic surface: 356.045  Hydrophilic surface: 173.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.