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PUBCHEM-ZINC01536931

 MMsINC code: MMs02813922
Type: Neutral
Formula: C18H24N2O5S
SMILES:   S(=O)(=O)(N)c1cc(ccc1C)C(O)CNCCOc1ccccc1OC
InChI:   InChI=1/C18H24N2O5S/c1-13-7-8-14(11-18(13)26(19,22)23)15(21)12-20-9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11,15,20-21H,9-10,12H2,1-2H3,(H2,19,22,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.465 g/mol  logS: -3.20502  SlogP: 1.44852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289308  Sterimol/B1: 3.14902  Sterimol/B2: 3.98443  Sterimol/B3: 4.29546
  Sterimol/B4: 6.00985  Sterimol/L: 19.0517 
 
 Surface and Volume Properties
  Accessible surface: 668.943  Positive charged surface: 436.262  Negative charged surface: 232.681  Volume: 350.25
  Hydrophobic surface: 486.352  Hydrophilic surface: 182.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02813923
PUBCHEM-ZINC01536931