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CHEMDIV-ZINC05057946

 MMsINC code: MMs00985171
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S(=O)(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C22H24N2O3S/c1-15-8-7-11-19(12-15)22-24-20(17(3)27-22)13-28(26)14-21(25)23-16(2)18-9-5-4-6-10-18/h4-12,16H,13-14H2,1-3H3,(H,23,25)/t16-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -6.32719  SlogP: 4.44644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378456  Sterimol/B1: 3.06657  Sterimol/B2: 4.80835  Sterimol/B3: 4.95651
  Sterimol/B4: 5.9282  Sterimol/L: 22.2493 
 
 Surface and Volume Properties
  Accessible surface: 719.04  Positive charged surface: 437.711  Negative charged surface: 281.329  Volume: 385.875
  Hydrophobic surface: 614.491  Hydrophilic surface: 104.549
 
 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.