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ASINEX-ZINC00243708

 MMsINC code: MMs00097915
Type: Ionized
Formula: C16H16N3O2S-
SMILES:   S(C)c1nc(C)c(CC=C)c(n1)Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C16H17N3O2S/c1-4-5-13-10(2)17-16(22-3)19-14(13)18-12-8-6-11(7-9-12)15(20)21/h4,6-9H,1,5H2,2-3H3,(H,20,21)(H,17,18,19)/p-1

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Potential Energy
Epot(MMFF94)=37.0855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.389 g/mol  logS: -5.54386  SlogP: 2.34249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560198  Sterimol/B1: 2.66083  Sterimol/B2: 3.81468  Sterimol/B3: 5.20385
  Sterimol/B4: 7.32546  Sterimol/L: 15.3414 
 
 Surface and Volume Properties
  Accessible surface: 563.198  Positive charged surface: 294.505  Negative charged surface: 268.692  Volume: 299.875
  Hydrophobic surface: 363.131  Hydrophilic surface: 200.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00097914
ASINEX-ZINC00243708