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CHEMDIV-ZINC06811578

 MMsINC code: MMs01039277
Type: Neutral
Formula: C18H20N2O4S
SMILES:   S(CC(=O)Nc1ccc(OCCCC)cc1)c1ncc(cc1)C(O)=O
InChI:   InChI=1/C18H20N2O4S/c1-2-3-10-24-15-7-5-14(6-8-15)20-16(21)12-25-17-9-4-13(11-19-17)18(22)23/h4-9,11H,2-3,10,12H2,1H3,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.434 g/mol  logS: -4.51981  SlogP: 3.6895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0085055  Sterimol/B1: 2.65713  Sterimol/B2: 3.06972  Sterimol/B3: 3.73487
  Sterimol/B4: 4.33646  Sterimol/L: 23.9084 
 
 Surface and Volume Properties
  Accessible surface: 661.388  Positive charged surface: 429.526  Negative charged surface: 231.862  Volume: 337.625
  Hydrophobic surface: 447.674  Hydrophilic surface: 213.714
 
 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


MMs01039278
CHEMDIV-ZINC06811578