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CHEMDIV-ZINC02459982

 MMsINC code: MMs00877068
Type: Neutral
Formula: C22H24N2O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c(oc(C(=O)NC(C)c3ccccc3)c2C)cc1
InChI:   InChI=1/C22H24N2O4S/c1-15-19-14-18(29(26,27)24-12-6-7-13-24)10-11-20(19)28-21(15)22(25)23-16(2)17-8-4-3-5-9-17/h3-5,8-11,14,16H,6-7,12-13H2,1-2H3,(H,23,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -5.85078  SlogP: 4.11222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585829  Sterimol/B1: 1.99467  Sterimol/B2: 3.2836  Sterimol/B3: 5.16581
  Sterimol/B4: 7.65639  Sterimol/L: 19.9325 
 
 Surface and Volume Properties
  Accessible surface: 691.999  Positive charged surface: 422.831  Negative charged surface: 263.24  Volume: 384.625
  Hydrophobic surface: 578.434  Hydrophilic surface: 113.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.