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PUBCHEM-ZINC01047810

 MMsINC code: MMs02760715
Type: Neutral
Formula: C12H13N3OS2
SMILES:   s1cc(nc1-c1nc(sc1)C)C(=O)\C=C\N(C)C
InChI:   InChI=1/C12H13N3OS2/c1-8-13-10(7-17-8)12-14-9(6-18-12)11(16)4-5-15(2)3/h4-7H,1-3H3/b5-4+

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Potential Energy
Epot(MMFF94)=69.1407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.388 g/mol  logS: -2.39918  SlogP: 2.83302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0117561  Sterimol/B1: 1.969  Sterimol/B2: 2.51202  Sterimol/B3: 2.51409
  Sterimol/B4: 8.76414  Sterimol/L: 15.0172 
 
 Surface and Volume Properties
  Accessible surface: 517.185  Positive charged surface: 296.939  Negative charged surface: 220.246  Volume: 254.5
  Hydrophobic surface: 448.946  Hydrophilic surface: 68.239
 
 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.