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ENAMINE-ZINC05048479

 MMsINC code: MMs01578869
Type: Neutral
Formula: C15H15N3O2S2
SMILES:   S(=O)(=O)(\N=C(\NC(SC)=N)/c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H15N3O2S2/c1-21-15(16)17-14(12-8-4-2-5-9-12)18-22(19,20)13-10-6-3-7-11-13/h2-11H,1H3,(H2,16,17,18)

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Potential Energy
Epot(MMFF94)=66.1292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.436 g/mol  logS: -5.30864  SlogP: 2.70947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773484  Sterimol/B1: 2.84013  Sterimol/B2: 4.36971  Sterimol/B3: 4.73498
  Sterimol/B4: 6.80804  Sterimol/L: 15.1761 
 
 Surface and Volume Properties
  Accessible surface: 550.3  Positive charged surface: 263.27  Negative charged surface: 287.03  Volume: 294.125
  Hydrophobic surface: 420.937  Hydrophilic surface: 129.363
 
 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.