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PUBCHEM-ZINC06570320

 MMsINC code: MMs03802837
Type: Neutral
Formula: C20H22N2O4S
SMILES:   S=C(Nc1cccc(C(O)=O)c1C)NC(=O)c1cc(OC(CC)C)ccc1
InChI:   InChI=1/C20H22N2O4S/c1-4-12(2)26-15-8-5-7-14(11-15)18(23)22-20(27)21-17-10-6-9-16(13(17)3)19(24)25/h5-12H,4H2,1-3H3,(H,24,25)(H2,21,22,23,27)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -5.8548  SlogP: 3.99732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459458  Sterimol/B1: 2.22676  Sterimol/B2: 4.27842  Sterimol/B3: 4.85529
  Sterimol/B4: 6.06373  Sterimol/L: 20.6332 
 
 Surface and Volume Properties
  Accessible surface: 660.816  Positive charged surface: 391.779  Negative charged surface: 269.037  Volume: 362.625
  Hydrophobic surface: 431.835  Hydrophilic surface: 228.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03802838
PUBCHEM-ZINC06570320