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FDA-ZINC03830450

 MMsINC code: MMs01726305
Type: Neutral
Formula: C16H17N3O7S2
SMILES:   s1cccc1CC(=O)NC1(OC)C2SCC(COC(=O)N)=C(N2C1=O)C(O)=O
InChI:   InChI=1/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.458 g/mol  logS: -3.7668  SlogP: 0.09857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107888  Sterimol/B1: 2.51758  Sterimol/B2: 3.79045  Sterimol/B3: 4.91989
  Sterimol/B4: 10.238  Sterimol/L: 16.8894 
 
 Surface and Volume Properties
  Accessible surface: 641.27  Positive charged surface: 387.817  Negative charged surface: 241.797  Volume: 346.5
  Hydrophobic surface: 348.094  Hydrophilic surface: 293.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01726306
FDA-ZINC03830450