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APOLLO-ZINC00117161

 MMsINC code: MMs00042967
Type: Tautomer
Formula: C12H10N2S2
SMILES:   S1CC(C)=C(C1=N)c1sc2c(n1)cccc2
InChI:   InChI=1/C12H10N2S2/c1-7-6-15-11(13)10(7)12-14-8-4-2-3-5-9(8)16-12/h2-5,13H,6H2,1H3/b13-11+

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Potential Energy
Epot(MMFF94)=49.7747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.358 g/mol  logS: -4.13652  SlogP: 3.79387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013574  Sterimol/B1: 2.2251  Sterimol/B2: 2.42001  Sterimol/B3: 2.51683
  Sterimol/B4: 6.83847  Sterimol/L: 13.4212 
 
 Surface and Volume Properties
  Accessible surface: 427.218  Positive charged surface: 220.35  Negative charged surface: 206.868  Volume: 220.125
  Hydrophobic surface: 299.683  Hydrophilic surface: 127.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00042965
APOLLO-ZINC00117161