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ASINEX-ZINC04898914

 MMsINC code: MMs00398892
Type: Neutral
Formula: C18H15N5O3S2
SMILES:   s1cccc1CNC(=O)CSc1nc2n(c3c(c2nn1)cccc3)CC(O)=O
InChI:   InChI=1/C18H15N5O3S2/c24-14(19-8-11-4-3-7-27-11)10-28-18-20-17-16(21-22-18)12-5-1-2-6-13(12)23(17)9-15(25)26/h1-7H,8-10H2,(H,19,24)(H,25,26)

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Potential Energy
Epot(MMFF94)=62.1204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.482 g/mol  logS: -6.41057  SlogP: 3.0669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195825  Sterimol/B1: 2.49731  Sterimol/B2: 3.47251  Sterimol/B3: 3.76479
  Sterimol/B4: 8.78487  Sterimol/L: 20.2262 
 
 Surface and Volume Properties
  Accessible surface: 677.393  Positive charged surface: 340.48  Negative charged surface: 331.07  Volume: 353.25
  Hydrophobic surface: 436.881  Hydrophilic surface: 240.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00398893
ASINEX-ZINC04898914