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ACROSORGANICS-ZINC02539233

 MMsINC code: MMs00014014
Type: Neutral
Formula: C22H19NO4S
SMILES:   s1cccc1CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O
InChI:   InChI=1/C22H19NO4S/c24-21(25)20(12-14-6-5-11-28-14)23-22(26)27-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-11,19-20H,12-13H2,(H,23,26)(H,24,25)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=74.6552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.463 g/mol  logS: -5.72452  SlogP: 4.28247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531665  Sterimol/B1: 3.27205  Sterimol/B2: 4.17647  Sterimol/B3: 4.42968
  Sterimol/B4: 7.41759  Sterimol/L: 15.9018 
 
 Surface and Volume Properties
  Accessible surface: 644.639  Positive charged surface: 332.751  Negative charged surface: 301.874  Volume: 363.75
  Hydrophobic surface: 518.667  Hydrophilic surface: 125.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00014015
ACROSORGANICS-ZINC02539233