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IFLAB-ZINC04263241

 MMsINC code: MMs02031712
Type: Neutral
Formula: C21H22N2O4S
SMILES:   S=C1NC(C(C(OCc2ccccc2)=O)=C(N1)C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H22N2O4S/c1-13-18(20(24)27-12-14-7-5-4-6-8-14)19(23-21(28)22-13)15-9-10-16(25-2)17(11-15)26-3/h4-11,19H,12H2,1-3H3,(H2,22,23,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -5.60286  SlogP: 3.6019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.356332  Sterimol/B1: 2.41643  Sterimol/B2: 3.98426  Sterimol/B3: 5.55901
  Sterimol/B4: 10.784  Sterimol/L: 15.2937 
 
 Surface and Volume Properties
  Accessible surface: 644.79  Positive charged surface: 398.845  Negative charged surface: 245.945  Volume: 375
  Hydrophobic surface: 481.521  Hydrophilic surface: 163.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.