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PUBCHEM-ZINC06814742

 MMsINC code: MMs03865273
Type: Neutral
Formula: C18H24N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1C(=O)N1CCCC1C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C18H24N2O5S/c1-13-7-9-14(10-8-13)26(24,25)20-12-3-2-5-15(20)17(21)19-11-4-6-16(19)18(22)23/h7-10,15-16H,2-6,11-12H2,1H3,(H,22,23)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.465 g/mol  logS: -3.14131  SlogP: 1.61382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174215  Sterimol/B1: 2.61156  Sterimol/B2: 3.75546  Sterimol/B3: 5.16971
  Sterimol/B4: 8.50927  Sterimol/L: 14.441 
 
 Surface and Volume Properties
  Accessible surface: 582.084  Positive charged surface: 389.674  Negative charged surface: 192.41  Volume: 340.125
  Hydrophobic surface: 457.856  Hydrophilic surface: 124.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03865274
PUBCHEM-ZINC06814742