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CHEMDIV-ZINC06941421

 MMsINC code: MMs01066247
Type: Neutral
Formula: C16H17N3O4S
SMILES:   S(=O)(=O)(NC1CCCC1)c1cc2-c3n(cnc3C(Oc2cc1)=O)C
InChI:   InChI=1/C16H17N3O4S/c1-19-9-17-14-15(19)12-8-11(6-7-13(12)23-16(14)20)24(21,22)18-10-4-2-3-5-10/h6-10,18H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.395 g/mol  logS: -4.10541  SlogP: 2.1998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124235  Sterimol/B1: 2.15949  Sterimol/B2: 4.31238  Sterimol/B3: 4.37497
  Sterimol/B4: 7.55383  Sterimol/L: 15.1791 
 
 Surface and Volume Properties
  Accessible surface: 550.166  Positive charged surface: 352.639  Negative charged surface: 197.527  Volume: 299.5
  Hydrophobic surface: 386.227  Hydrophilic surface: 163.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.