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CHEMDIV-ZINC01088125

 MMsINC code: MMs00862506
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S(=O)(=O)(Nc1onc(C)c1C)c1ccc(NC(=O)C2CC2c2ccccc2)cc1
InChI:   InChI=1/C21H21N3O4S/c1-13-14(2)23-28-21(13)24-29(26,27)17-10-8-16(9-11-17)22-20(25)19-12-18(19)15-6-4-3-5-7-15/h3-11,18-19,24H,12H2,1-2H3,(H,22,25)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -4.4913  SlogP: 3.83444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645167  Sterimol/B1: 2.12461  Sterimol/B2: 4.54399  Sterimol/B3: 6.38789
  Sterimol/B4: 6.40938  Sterimol/L: 20.032 
 
 Surface and Volume Properties
  Accessible surface: 691.594  Positive charged surface: 371.097  Negative charged surface: 320.497  Volume: 374.875
  Hydrophobic surface: 520.219  Hydrophilic surface: 171.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.