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ACROSORGANICS-ZINC04284050

 MMsINC code: MMs00017975
Type: Neutral
Formula: C37H31NO4S
SMILES:   S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(NC(OCC1c2c(-c3c1cccc3)ccc
c2)=O)C(O)=O
InChI:   InChI=1/C37H31NO4S/c39-35(40)34(38-36(41)42-24-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)25-43-37(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H,38,41)(H,39,40)/t34-/m1/s1

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Potential Energy
Epot(MMFF94)=192.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 585.724 g/mol  logS: -10.3841  SlogP: 8.0151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110451  Sterimol/B1: 2.51918  Sterimol/B2: 3.21103  Sterimol/B3: 7.92091
  Sterimol/B4: 11.476  Sterimol/L: 20.905 
 
 Surface and Volume Properties
  Accessible surface: 902.551  Positive charged surface: 500.953  Negative charged surface: 392.978  Volume: 562.375
  Hydrophobic surface: 769.161  Hydrophilic surface: 133.39
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00017976
ACROSORGANICS-ZINC04284050