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APOLLO-ZINC00114945

 MMsINC code: MMs00042952
Type: Tautomer
Formula: C11H8N2S2
SMILES:   S1CC=C(C1=N)c1sc2c(n1)cccc2
InChI:   InChI=1/C11H8N2S2/c12-10-7(5-6-14-10)11-13-8-3-1-2-4-9(8)15-11/h1-5,12H,6H2/b12-10-

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Potential Energy
Epot(MMFF94)=37.2882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.331 g/mol  logS: -4.11957  SlogP: 3.40377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00654956  Sterimol/B1: 2.37653  Sterimol/B2: 2.38162  Sterimol/B3: 3.78382
  Sterimol/B4: 4.78864  Sterimol/L: 13.2713 
 
 Surface and Volume Properties
  Accessible surface: 424.627  Positive charged surface: 221.358  Negative charged surface: 203.269  Volume: 204.625
  Hydrophobic surface: 266.905  Hydrophilic surface: 157.722
 
 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:


MMs00042951
APOLLO-ZINC00114945