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PUBCHEM-ZINC05930614

 MMsINC code: MMs03449238
Type: Neutral
Formula: C18H24N2O2S
SMILES:   S(=O)(=O)(c1c(C)c(N)c(cc1C)C)c1c(C)c(N)c(cc1C)C
InChI:   InChI=1/C18H24N2O2S/c1-9-7-11(3)17(13(5)15(9)19)23(21,22)18-12(4)8-10(2)16(20)14(18)6/h7-8H,19-20H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.468 g/mol  logS: -3.75401  SlogP: 3.53432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209496  Sterimol/B1: 2.48315  Sterimol/B2: 3.42171  Sterimol/B3: 5.59775
  Sterimol/B4: 6.13214  Sterimol/L: 13.7434 
 
 Surface and Volume Properties
  Accessible surface: 523.971  Positive charged surface: 321.565  Negative charged surface: 202.405  Volume: 316.875
  Hydrophobic surface: 405.611  Hydrophilic surface: 118.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.