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ENAMINE-ZINC00041725

 MMsINC code: MMs01222359
Type: Tautomer
Formula: C15H11N3S2
SMILES:   s1c2c(nc1CSc1[nH]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C15H11N3S2/c1-2-6-11-10(5-1)17-15(18-11)19-9-14-16-12-7-3-4-8-13(12)20-14/h1-8H,9H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=39.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.406 g/mol  logS: -5.71255  SlogP: 4.7313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367066  Sterimol/B1: 3.69867  Sterimol/B2: 3.85527  Sterimol/B3: 4.05882
  Sterimol/B4: 4.19612  Sterimol/L: 18.2314 
 
 Surface and Volume Properties
  Accessible surface: 532.678  Positive charged surface: 273.941  Negative charged surface: 258.738  Volume: 266.75
  Hydrophobic surface: 416.693  Hydrophilic surface: 115.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01222358
ENAMINE-ZINC00041725