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FDA-ZINC03830465

 MMsINC code: MMs01726331
Type: Neutral
Formula: C16H19N3O5S
SMILES:   S1C2N(C(=O)C2NC(=O)C(N)C=2CC=CCC=2)C(C(O)=O)=C(OC)C1
InChI:   InChI=1/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.41 g/mol  logS: -2.59232  SlogP: -0.0674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136995  Sterimol/B1: 2.97459  Sterimol/B2: 4.71737  Sterimol/B3: 4.89534
  Sterimol/B4: 5.44682  Sterimol/L: 14.7639 
 
 Surface and Volume Properties
  Accessible surface: 583.136  Positive charged surface: 376.32  Negative charged surface: 171.935  Volume: 320
  Hydrophobic surface: 300.457  Hydrophilic surface: 282.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01726332
FDA-ZINC03830465