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CHEMBLOCK-ZINC00117118

 MMsINC code: MMs00499996
Type: Tautomer
Formula: C12H10N2S2
SMILES:   s1cccc1CSc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C12H10N2S2/c1-2-6-11-10(5-1)13-12(14-11)16-8-9-4-3-7-15-9/h1-7H,8H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=24.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.358 g/mol  logS: -5.00229  SlogP: 4.1831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306643  Sterimol/B1: 3.2892  Sterimol/B2: 3.76045  Sterimol/B3: 3.92457
  Sterimol/B4: 4.15989  Sterimol/L: 15.9264 
 
 Surface and Volume Properties
  Accessible surface: 466.379  Positive charged surface: 229.057  Negative charged surface: 237.321  Volume: 225.875
  Hydrophobic surface: 373.082  Hydrophilic surface: 93.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00499995
CHEMBLOCK-ZINC00117118