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CHEMSTAR-ZINC04556385

 MMsINC code: MMs01119513
Type: Neutral
Formula: C19H20N2O6S
SMILES:   S1C2N(C(=O)C2NC(=O)c2cc(cc(c2)C)C)C(C(O)=O)=C(C1)COC(=O)C
InChI:   InChI=1/C19H20N2O6S/c1-9-4-10(2)6-12(5-9)16(23)20-14-17(24)21-15(19(25)26)13(7-27-11(3)22)8-28-18(14)21/h4-6,14,18H,7-8H2,1-3H3,(H,20,23)(H,25,26)/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.443 g/mol  logS: -4.70805  SlogP: 1.21874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614112  Sterimol/B1: 2.10463  Sterimol/B2: 4.34792  Sterimol/B3: 4.83942
  Sterimol/B4: 6.93698  Sterimol/L: 20.5796 
 
 Surface and Volume Properties
  Accessible surface: 669.46  Positive charged surface: 367.025  Negative charged surface: 275.87  Volume: 358.625
  Hydrophobic surface: 416.964  Hydrophilic surface: 252.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01119514
CHEMSTAR-ZINC04556385