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AURORAFEINCHEMIE-ZINC03830216

 MMsINC code: MMs00456603
Type: Neutral
Formula: C16H19N3O5S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N)c1ccc(O)cc1
InChI:   InChI=1/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.41 g/mol  logS: -2.74755  SlogP: 0.1192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141134  Sterimol/B1: 2.67655  Sterimol/B2: 4.20899  Sterimol/B3: 4.72605
  Sterimol/B4: 5.91321  Sterimol/L: 14.6811 
 
 Surface and Volume Properties
  Accessible surface: 547.115  Positive charged surface: 284.585  Negative charged surface: 225.451  Volume: 312.75
  Hydrophobic surface: 244.108  Hydrophilic surface: 303.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00456604
AURORAFEINCHEMIE-ZINC03830216