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ENAMINE-ZINC00549365

 MMsINC code: MMs01232938
Type: Neutral
Formula: C19H14N4OS
SMILES:   Sc1nnc(n1\N=C\c1c2c(ccc1O)cccc2)-c1ccccc1
InChI:   InChI=1/C19H14N4OS/c24-17-11-10-13-6-4-5-9-15(13)16(17)12-20-23-18(21-22-19(23)25)14-7-2-1-3-8-14/h1-12,24H,(H,22,25)/b20-12+

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Potential Energy
Epot(MMFF94)=126.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.414 g/mol  logS: -7.70584  SlogP: 3.9748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231135  Sterimol/B1: 2.54019  Sterimol/B2: 4.66301  Sterimol/B3: 5.36163
  Sterimol/B4: 9.77604  Sterimol/L: 13.9225 
 
 Surface and Volume Properties
  Accessible surface: 583.271  Positive charged surface: 272.719  Negative charged surface: 299.386  Volume: 320.875
  Hydrophobic surface: 445.027  Hydrophilic surface: 138.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.