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CHEMSTAR-ZINC04091085

 MMsINC code: MMs01101763
Type: Neutral
Formula: C23H23N3O3S
SMILES:   S(=O)(=O)(N(CC(O)Cn1c2c(nc1)cccc2)c1cc(ccc1)C)c1ccccc1
InChI:   InChI=1/C23H23N3O3S/c1-18-8-7-9-19(14-18)26(30(28,29)21-10-3-2-4-11-21)16-20(27)15-25-17-24-22-12-5-6-13-23(22)25/h2-14,17,20,27H,15-16H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -5.50173  SlogP: 3.86752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107087  Sterimol/B1: 2.52073  Sterimol/B2: 2.5354  Sterimol/B3: 5.67417
  Sterimol/B4: 9.82265  Sterimol/L: 16.4032 
 
 Surface and Volume Properties
  Accessible surface: 677.312  Positive charged surface: 395.876  Negative charged surface: 281.436  Volume: 395.625
  Hydrophobic surface: 587.946  Hydrophilic surface: 89.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.