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NCID-ZINC01688917

 MMsINC code: MMs02321525
Type: Neutral
Formula: C21H19NO4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)C(OCc1ccccc1)=O)c1ccccc1
InChI:   InChI=1/C21H19NO4S/c23-21(26-17-19-12-6-2-7-13-19)22(16-18-10-4-1-5-11-18)27(24,25)20-14-8-3-9-15-20/h1-15H,16-17H2

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Potential Energy
Epot(MMFF94)=27.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.452 g/mol  logS: -5.31669  SlogP: 4.7471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100629  Sterimol/B1: 3.04295  Sterimol/B2: 3.26714  Sterimol/B3: 4.22875
  Sterimol/B4: 9.40885  Sterimol/L: 15.3337 
 
 Surface and Volume Properties
  Accessible surface: 614.988  Positive charged surface: 328.832  Negative charged surface: 286.155  Volume: 353.25
  Hydrophobic surface: 540.67  Hydrophilic surface: 74.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.