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PUBCHEM-ZINC04964316

 MMsINC code: MMs03186481
Type: Neutral
Formula: C12H17N3O2S2
SMILES:   S(=O)(=O)(CC\C(=N/NC(=S)N)\C)c1ccc(cc1)C
InChI:   InChI=1/C12H17N3O2S2/c1-9-3-5-11(6-4-9)19(16,17)8-7-10(2)14-15-12(13)18/h3-6H,7-8H2,1-2H3,(H3,13,15,18)/b14-10+

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Potential Energy
Epot(MMFF94)=38.8761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.419 g/mol  logS: -3.40009  SlogP: 1.36792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878293  Sterimol/B1: 3.0705  Sterimol/B2: 3.26068  Sterimol/B3: 4.9292
  Sterimol/B4: 5.72563  Sterimol/L: 17.5827 
 
 Surface and Volume Properties
  Accessible surface: 553.07  Positive charged surface: 284.498  Negative charged surface: 268.572  Volume: 272.125
  Hydrophobic surface: 326.091  Hydrophilic surface: 226.979
 
 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.