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CHEMBRIDGE-ZINC02968520

 MMsINC code: MMs00744002
Type: Neutral
Formula: C21H18N2O5S
SMILES:   S=C1NC(=O)/C(=C/c2ccc(OC(C(O)=O)C)cc2)/C(=O)N1c1cc(ccc1)C
InChI:   InChI=1/C21H18N2O5S/c1-12-4-3-5-15(10-12)23-19(25)17(18(24)22-21(23)29)11-14-6-8-16(9-7-14)28-13(2)20(26)27/h3-11,13H,1-2H3,(H,26,27)(H,22,24,29)/b17-11+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.45 g/mol  logS: -6.6296  SlogP: 2.67822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429502  Sterimol/B1: 2.31658  Sterimol/B2: 3.66605  Sterimol/B3: 4.33774
  Sterimol/B4: 6.95392  Sterimol/L: 20.7359 
 
 Surface and Volume Properties
  Accessible surface: 665.173  Positive charged surface: 360.803  Negative charged surface: 304.37  Volume: 364.125
  Hydrophobic surface: 402.973  Hydrophilic surface: 262.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00744003
CHEMBRIDGE-ZINC02968520