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PUBCHEM-ZINC00425828

 MMsINC code: MMs02682156
Type: Neutral
Formula: C14H15N3OS2
SMILES:   S1C2=NC(=O)CCCN2N=C1SCc1ccc(cc1)C
InChI:   InChI=1/C14H15N3OS2/c1-10-4-6-11(7-5-10)9-19-14-16-17-8-2-3-12(18)15-13(17)20-14/h4-7H,2-3,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=52.7896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.426 g/mol  logS: -4.85636  SlogP: 3.49082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405964  Sterimol/B1: 3.35448  Sterimol/B2: 3.39146  Sterimol/B3: 3.61179
  Sterimol/B4: 4.54066  Sterimol/L: 17.8148 
 
 Surface and Volume Properties
  Accessible surface: 537.142  Positive charged surface: 295.839  Negative charged surface: 241.303  Volume: 274.25
  Hydrophobic surface: 360.949  Hydrophilic surface: 176.193
 
 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.