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ACROSORGANICS-ZINC02539234

 MMsINC code: MMs00014017
Type: Ionized
Formula: C22H18NO4S-
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)/p-1/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=61.6128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -5.98497  SlogP: 2.94777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127948  Sterimol/B1: 3.75409  Sterimol/B2: 3.99971  Sterimol/B3: 5.14295
  Sterimol/B4: 6.82446  Sterimol/L: 16.2437 
 
 Surface and Volume Properties
  Accessible surface: 609.652  Positive charged surface: 313.676  Negative charged surface: 285.137  Volume: 362.875
  Hydrophobic surface: 486.647  Hydrophilic surface: 123.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00014016
ACROSORGANICS-ZINC02539234