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PUBCHEM-ZINC06032078

 MMsINC code: MMs03504751
Type: Neutral
Formula: C18H23NO4S
SMILES:   S1C(Cc2ccc(OCC3(CC(O)CCC3)C)cc2)C(=O)NC1=O
InChI:   InChI=1/C18H23NO4S/c1-18(8-2-3-13(20)10-18)11-23-14-6-4-12(5-7-14)9-15-16(21)19-17(22)24-15/h4-7,13,15,20H,2-3,8-11H2,1H3,(H,19,21,22)/t13-,15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.451 g/mol  logS: -4.25833  SlogP: 2.90067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400686  Sterimol/B1: 2.02777  Sterimol/B2: 4.13266  Sterimol/B3: 4.87477
  Sterimol/B4: 5.13889  Sterimol/L: 18.1551 
 
 Surface and Volume Properties
  Accessible surface: 594.605  Positive charged surface: 362.191  Negative charged surface: 232.414  Volume: 326.5
  Hydrophobic surface: 365.936  Hydrophilic surface: 228.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.