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APOLLO-ZINC00114945

 MMsINC code: MMs00042953
Type: Tautomer
Formula: C11H8N2S2
SMILES:   s1c2c(nc1-c1ccsc1N)cccc2
InChI:   InChI=1/C11H8N2S2/c12-10-7(5-6-14-10)11-13-8-3-1-2-4-9(8)15-11/h1-6H,12H2

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Potential Energy
Epot(MMFF94)=39.8198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.331 g/mol  logS: -4.44154  SlogP: 3.607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000662812  Sterimol/B1: 2.12594  Sterimol/B2: 2.33298  Sterimol/B3: 3.55044
  Sterimol/B4: 4.83759  Sterimol/L: 13.3162 
 
 Surface and Volume Properties
  Accessible surface: 417.196  Positive charged surface: 192.45  Negative charged surface: 224.746  Volume: 204.5
  Hydrophobic surface: 347.202  Hydrophilic surface: 69.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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