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PUBCHEM-ZINC00282112

MMsINC code: MMs02650133

Type: Neutral
Formula: C18H31NO2S
SMILES:   S(=O)(=O)(NC(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C18H31NO2S/c1-11(2)15-9-16(12(3)4)18(17(10-15)13(5)6)22(20,21)19-14(7)8/h9-14,19H,1-8H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.517 g/mol  logS: -5.76346  SlogP: 4.7435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304001  Sterimol/B1: 3.96503  Sterimol/B2: 4.23097  Sterimol/B3: 4.73886
  Sterimol/B4: 7.60922  Sterimol/L: 13.5289 
 
 Surface and Volume Properties
  Accessible surface: 567.547  Positive charged surface: 385.152  Negative charged surface: 182.395  Volume: 338
  Hydrophobic surface: 372.633  Hydrophilic surface: 194.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.