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CHEMDIV-ZINC02928305

 MMsINC code: MMs00892993
Type: Neutral
Formula: C16H22N2O5S
SMILES:   S(=O)(=O)(NC(C(C)C)C(O)=O)c1cc2CCN(c2cc1)C(=O)CC
InChI:   InChI=1/C16H22N2O5S/c1-4-14(19)18-8-7-11-9-12(5-6-13(11)18)24(22,23)17-15(10(2)3)16(20)21/h5-6,9-10,15,17H,4,7-8H2,1-3H3,(H,20,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.427 g/mol  logS: -2.43855  SlogP: 1.37317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125079  Sterimol/B1: 2.98769  Sterimol/B2: 4.38908  Sterimol/B3: 4.64605
  Sterimol/B4: 6.04625  Sterimol/L: 16.1304 
 
 Surface and Volume Properties
  Accessible surface: 577.542  Positive charged surface: 359.822  Negative charged surface: 217.72  Volume: 317.625
  Hydrophobic surface: 354.392  Hydrophilic surface: 223.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00892994
CHEMDIV-ZINC02928305