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FDA-ZINC03830909

 MMsINC code: MMs01726825
Type: Neutral
Formula: C19H23N3O4S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2N1C(=O)C(NC1(C)C)c1ccccc1
InChI:   InChI=1/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12+,13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.476 g/mol  logS: -3.93831  SlogP: 1.5066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20593  Sterimol/B1: 3.30942  Sterimol/B2: 5.37158  Sterimol/B3: 5.61449
  Sterimol/B4: 5.7729  Sterimol/L: 13.2541 
 
 Surface and Volume Properties
  Accessible surface: 576.585  Positive charged surface: 297.455  Negative charged surface: 250.321  Volume: 352
  Hydrophobic surface: 353.54  Hydrophilic surface: 223.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01726826
FDA-ZINC03830909