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CHEMBLOCK-ZINC04788838

 MMsINC code: MMs00580548
Type: Ionized
Formula: C20H19N2O3S-
SMILES:   s1c2c(nc1-c1ccc(NC(=O)CC(CC(=O)[O-])(C)C)cc1)cccc2
InChI:   InChI=1/C20H20N2O3S/c1-20(2,12-18(24)25)11-17(23)21-14-9-7-13(8-10-14)19-22-15-5-3-4-6-16(15)26-19/h3-10H,11-12H2,1-2H3,(H,21,23)(H,24,25)/p-1

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Potential Energy
Epot(MMFF94)=64.9816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -6.21008  SlogP: 3.4581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165039  Sterimol/B1: 2.38677  Sterimol/B2: 3.02862  Sterimol/B3: 4.92355
  Sterimol/B4: 5.57105  Sterimol/L: 21.942 
 
 Surface and Volume Properties
  Accessible surface: 632.912  Positive charged surface: 344.404  Negative charged surface: 288.509  Volume: 348.625
  Hydrophobic surface: 458.75  Hydrophilic surface: 174.162
 
 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:


MMs00580547
CHEMBLOCK-ZINC04788838