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AURORAFEINCHEMIE-ZINC03830391

 MMsINC code: MMs00456606
Type: Neutral
Formula: C16H17N3O5S
SMILES:   S1C2N(C(=O)C2NC(=O)C(N)c2ccc(O)cc2)C(C(O)=O)=C(C1)C
InChI:   InChI=1/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.394 g/mol  logS: -2.68145  SlogP: 0.246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779602  Sterimol/B1: 2.81143  Sterimol/B2: 3.221  Sterimol/B3: 4.66187
  Sterimol/B4: 6.49926  Sterimol/L: 15.3424 
 
 Surface and Volume Properties
  Accessible surface: 571.502  Positive charged surface: 324.412  Negative charged surface: 211.939  Volume: 309.25
  Hydrophobic surface: 277.165  Hydrophilic surface: 294.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.