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PUBCHEM-ZINC06905625

 MMsINC code: MMs03896256
Type: Neutral
Formula: C18H18N2O7S
SMILES:   S1C2N(C(=O)C2NC(=O)c2cc(OC)ccc2)C(C(O)=O)=C(C1)COC(=O)C
InChI:   InChI=1/C18H18N2O7S/c1-9(21)27-7-11-8-28-17-13(16(23)20(17)14(11)18(24)25)19-15(22)10-4-3-5-12(6-10)26-2/h3-6,13,17H,7-8H2,1-2H3,(H,19,22)(H,24,25)/t13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.415 g/mol  logS: -3.81059  SlogP: 0.6105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529627  Sterimol/B1: 2.30581  Sterimol/B2: 3.54308  Sterimol/B3: 4.34345
  Sterimol/B4: 8.35871  Sterimol/L: 19.6819 
 
 Surface and Volume Properties
  Accessible surface: 643.084  Positive charged surface: 372.417  Negative charged surface: 236.484  Volume: 347.125
  Hydrophobic surface: 393.424  Hydrophilic surface: 249.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03896257
PUBCHEM-ZINC06905625