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PUBCHEM-ZINC06614949

MMsINC code: MMs03820131

Type: Neutral
Formula: C18H21NO3S
SMILES:   S(=O)(=O)(NCCCCc1ccccc1)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C18H21NO3S/c1-15(20)17-10-12-18(13-11-17)23(21,22)19-14-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-13,19H,5-6,9,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.8234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.436 g/mol  logS: -4.08149  SlogP: 3.19037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631175  Sterimol/B1: 2.24573  Sterimol/B2: 3.62039  Sterimol/B3: 3.88969
  Sterimol/B4: 8.97514  Sterimol/L: 16.7397 
 
 Surface and Volume Properties
  Accessible surface: 607.28  Positive charged surface: 341.291  Negative charged surface: 265.989  Volume: 320.25
  Hydrophobic surface: 485.173  Hydrophilic surface: 122.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.