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CHEMDIV-ZINC03028988

 MMsINC code: MMs00904896
Type: Neutral
Formula: C18H19NO5S
SMILES:   S(=O)(=O)(c1ccc(cc1NC(=O)CCC)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C18H19NO5S/c1-3-4-17(20)19-15-11-13(18(21)22)7-10-16(15)25(23,24)14-8-5-12(2)6-9-14/h5-11H,3-4H2,1-2H3,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.418 g/mol  logS: -4.71919  SlogP: 3.26462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163736  Sterimol/B1: 2.26405  Sterimol/B2: 3.99554  Sterimol/B3: 4.74282
  Sterimol/B4: 10.4229  Sterimol/L: 14.4712 
 
 Surface and Volume Properties
  Accessible surface: 586.369  Positive charged surface: 319.708  Negative charged surface: 266.66  Volume: 324.75
  Hydrophobic surface: 388.881  Hydrophilic surface: 197.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00904897
CHEMDIV-ZINC03028988