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ASINEX-ZINC02779447

 MMsINC code: MMs00277965
Type: Ionized
Formula: C19H20NO6S-
SMILES:   s1c2c(CC(OC2)(C)C)c(C(=O)[O-])c1NC(=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H21NO6S/c1-19(2)8-11-14(9-26-19)27-17(15(11)18(22)23)20-16(21)10-5-6-12(24-3)13(7-10)25-4/h5-7H,8-9H2,1-4H3,(H,20,21)(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.436 g/mol  logS: -4.7579  SlogP: 2.49877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025401  Sterimol/B1: 3.14122  Sterimol/B2: 3.93534  Sterimol/B3: 3.99465
  Sterimol/B4: 5.76773  Sterimol/L: 19.0207 
 
 Surface and Volume Properties
  Accessible surface: 633.765  Positive charged surface: 433.799  Negative charged surface: 199.966  Volume: 349.875
  Hydrophobic surface: 458.762  Hydrophilic surface: 175.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00277964
ASINEX-ZINC02779447