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FDA-ZINC02029382

 MMsINC code: MMs01725778
Type: Ionized
Formula: C17H19N2O6S-
SMILES:   S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)c1c(OC)cccc1OC
InChI:   InChI=1/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/p-1/t11-,12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.413 g/mol  logS: -3.77935  SlogP: -0.3856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816793  Sterimol/B1: 3.88181  Sterimol/B2: 4.19084  Sterimol/B3: 4.33141
  Sterimol/B4: 7.02169  Sterimol/L: 15.6146 
 
 Surface and Volume Properties
  Accessible surface: 612.711  Positive charged surface: 362.042  Negative charged surface: 225.887  Volume: 335.625
  Hydrophobic surface: 395.212  Hydrophilic surface: 217.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01725777
FDA-ZINC02029382