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PUBCHEM-ZINC06425259

 MMsINC code: MMs03724791
Type: Neutral
Formula: C18H24N2O2S
SMILES:   S(CC)CN1C(Cc2cc(cc(c2)C)C)=C(CC)C(=O)NC1=O
InChI:   InChI=1/C18H24N2O2S/c1-5-15-16(10-14-8-12(3)7-13(4)9-14)20(11-23-6-2)18(22)19-17(15)21/h7-9H,5-6,10-11H2,1-4H3,(H,19,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.468 g/mol  logS: -4.93983  SlogP: 3.77241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232492  Sterimol/B1: 3.27779  Sterimol/B2: 4.5251  Sterimol/B3: 5.61536
  Sterimol/B4: 6.46411  Sterimol/L: 12.8748 
 
 Surface and Volume Properties
  Accessible surface: 555.434  Positive charged surface: 369.409  Negative charged surface: 186.025  Volume: 325.875
  Hydrophobic surface: 401.214  Hydrophilic surface: 154.22
 
 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.