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IBS-ZINC02079618

 MMsINC code: MMs01781671
Type: Neutral
Formula: C20H17NO5S
SMILES:   S(=O)(=O)(NCC(OCC(=O)c1c2c(ccc1)cccc2)=O)c1ccccc1
InChI:   InChI=1/C20H17NO5S/c22-19(18-12-6-8-15-7-4-5-11-17(15)18)14-26-20(23)13-21-27(24,25)16-9-2-1-3-10-16/h1-12,21H,13-14H2

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Potential Energy
Epot(MMFF94)=79.3055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.424 g/mol  logS: -5.60816  SlogP: 2.5442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0294808  Sterimol/B1: 2.86943  Sterimol/B2: 3.18154  Sterimol/B3: 5.34139
  Sterimol/B4: 6.7846  Sterimol/L: 18.8144 
 
 Surface and Volume Properties
  Accessible surface: 641.02  Positive charged surface: 320.915  Negative charged surface: 307.602  Volume: 342.375
  Hydrophobic surface: 485.767  Hydrophilic surface: 155.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.