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PUBCHEM-ZINC05886573

 MMsINC code: MMs03429259
Type: Neutral
Formula: C18H24N2OS
SMILES:   S(C=1C(CC)=C(NC(=O)C=1N(C)C)C)c1cc(cc(c1)C)C
InChI:   InChI=1/C18H24N2OS/c1-7-15-13(4)19-18(21)16(20(5)6)17(15)22-14-9-11(2)8-12(3)10-14/h8-10H,7H2,1-6H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.469 g/mol  logS: -5.32124  SlogP: 3.98254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321745  Sterimol/B1: 2.00284  Sterimol/B2: 2.88376  Sterimol/B3: 7.53712
  Sterimol/B4: 7.94406  Sterimol/L: 13.2107 
 
 Surface and Volume Properties
  Accessible surface: 564.656  Positive charged surface: 391.998  Negative charged surface: 172.658  Volume: 324.875
  Hydrophobic surface: 471.364  Hydrophilic surface: 93.292
 
 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.