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PUBCHEM-ZINC00711689

 MMsINC code: MMs02732095
Type: Neutral
Formula: C20H19NO4S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(OC)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H19NO4S/c1-25-20(22)19(13-15-7-3-2-4-8-15)21-26(23,24)18-12-11-16-9-5-6-10-17(16)14-18/h2-12,14,19,21H,13H2,1H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=61.9344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.441 g/mol  logS: -5.33828  SlogP: 2.90237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149206  Sterimol/B1: 2.51043  Sterimol/B2: 2.56744  Sterimol/B3: 5.59495
  Sterimol/B4: 8.31937  Sterimol/L: 16.431 
 
 Surface and Volume Properties
  Accessible surface: 591.115  Positive charged surface: 337.844  Negative charged surface: 247.311  Volume: 340.125
  Hydrophobic surface: 508.887  Hydrophilic surface: 82.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.