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PUBCHEM-ZINC06382241

 MMsINC code: MMs03696891
Type: Neutral
Formula: C18H29NO3S
SMILES:   s1cccc1C(C(OCCN(CC)CC)=O)C1(O)CCCCC1
InChI:   InChI=1/C18H29NO3S/c1-3-19(4-2)12-13-22-17(20)16(15-9-8-14-23-15)18(21)10-6-5-7-11-18/h8-9,14,16,21H,3-7,10-13H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.5 g/mol  logS: -3.33022  SlogP: 3.4119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106534  Sterimol/B1: 2.08263  Sterimol/B2: 2.57092  Sterimol/B3: 5.52798
  Sterimol/B4: 9.15175  Sterimol/L: 14.7499 
 
 Surface and Volume Properties
  Accessible surface: 609.476  Positive charged surface: 432.677  Negative charged surface: 176.798  Volume: 343
  Hydrophobic surface: 534.906  Hydrophilic surface: 74.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03696892
PUBCHEM-ZINC06382241