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ACROSORGANICS-ZINC00643271

MMsINC code: MMs00008104

Type: Neutral
Formula: C22H19NO4S
SMILES:   s1cc(cc1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O
InChI:   InChI=1/C22H19NO4S/c24-21(25)20(11-14-9-10-28-13-14)23-22(26)27-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,13,19-20H,11-12H2,(H,23,26)(H,24,25)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=76.5319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.463 g/mol  logS: -5.5716  SlogP: 4.28247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618792  Sterimol/B1: 3.18885  Sterimol/B2: 4.1295  Sterimol/B3: 4.28243
  Sterimol/B4: 7.49067  Sterimol/L: 15.8141 
 
 Surface and Volume Properties
  Accessible surface: 642.833  Positive charged surface: 332.271  Negative charged surface: 300.83  Volume: 362.375
  Hydrophobic surface: 516.662  Hydrophilic surface: 126.171
 
 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


MMs00008105
ACROSORGANICS-ZINC00643271