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CHEMDIV-ZINC06920238

 MMsINC code: MMs01063296
Type: Neutral
Formula: C18H18N2O5S
SMILES:   S(=O)(=O)(CC1Nc2c(NC1=O)cc(cc2)C(O)=O)Cc1ccccc1C
InChI:   InChI=1/C18H18N2O5S/c1-11-4-2-3-5-13(11)9-26(24,25)10-16-17(21)20-15-8-12(18(22)23)6-7-14(15)19-16/h2-8,16,19H,9-10H2,1H3,(H,20,21)(H,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.417 g/mol  logS: -3.85466  SlogP: 2.30722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556689  Sterimol/B1: 2.77024  Sterimol/B2: 4.24066  Sterimol/B3: 4.34539
  Sterimol/B4: 6.78574  Sterimol/L: 16.6991 
 
 Surface and Volume Properties
  Accessible surface: 589.52  Positive charged surface: 332.097  Negative charged surface: 257.423  Volume: 326.25
  Hydrophobic surface: 373.25  Hydrophilic surface: 216.27
 
 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


MMs01063297
CHEMDIV-ZINC06920238