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ENAMINE-ZINC03488855

 MMsINC code: MMs01469979
Type: Neutral
Formula: C18H24N2O4S
SMILES:   S(CCC(NC(=O)c1cc(ccc1)C)C(OCC(=O)NC1CC1)=O)C
InChI:   InChI=1/C18H24N2O4S/c1-12-4-3-5-13(10-12)17(22)20-15(8-9-25-2)18(23)24-11-16(21)19-14-6-7-14/h3-5,10,14-15H,6-9,11H2,1-2H3,(H,19,21)(H,20,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.466 g/mol  logS: -4.3317  SlogP: 1.66832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326432  Sterimol/B1: 2.49949  Sterimol/B2: 3.83176  Sterimol/B3: 4.47404
  Sterimol/B4: 8.46677  Sterimol/L: 20.0268 
 
 Surface and Volume Properties
  Accessible surface: 688.386  Positive charged surface: 419.195  Negative charged surface: 269.19  Volume: 351.875
  Hydrophobic surface: 496.091  Hydrophilic surface: 192.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.