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MAYBRIDGE-ZINC02560023

 MMsINC code: MMs02159692
Type: Ionized
Formula: C19H16NO4S-
SMILES:   S1CC(N(C1)C(OCC1c2c(-c3c1cccc3)cccc2)=O)C(=O)[O-]
InChI:   InChI=1/C19H17NO4S/c21-18(22)17-10-25-11-20(17)19(23)24-9-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,21,22)/p-1/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=61.9046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -5.08916  SlogP: 2.0603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432265  Sterimol/B1: 3.17621  Sterimol/B2: 3.41858  Sterimol/B3: 3.67331
  Sterimol/B4: 8.03909  Sterimol/L: 15.8206 
 
 Surface and Volume Properties
  Accessible surface: 578.388  Positive charged surface: 291.318  Negative charged surface: 276.977  Volume: 320.625
  Hydrophobic surface: 414.332  Hydrophilic surface: 164.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02159691
MAYBRIDGE-ZINC02560023