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ACROSORGANICS-ZINC02539234

 MMsINC code: MMs00014016
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-/m1/s1

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Potential Energy
Epot(MMFF94)=73.7637 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: 0.0583389  Sterimol/B1: 2.85781  Sterimol/B2: 4.3279  Sterimol/B3: 4.43101
  Sterimol/B4: 7.38332  Sterimol/L: 15.8154 
 
 Surface and Volume Properties
  Accessible surface: 643.462  Positive charged surface: 344.559  Negative charged surface: 289.171  Volume: 364.875
  Hydrophobic surface: 516.564  Hydrophilic surface: 126.898
 
 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


MMs00014017
ACROSORGANICS-ZINC02539234