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ENAMINE-ZINC03451385

 MMsINC code: MMs01450857
Type: Neutral
Formula: C16H24N2O2S
SMILES:   S(CCC(NC(=O)c1ccccc1)C(=O)NC(CC)C)C
InChI:   InChI=1/C16H24N2O2S/c1-4-12(2)17-16(20)14(10-11-21-3)18-15(19)13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3,(H,17,20)(H,18,19)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.446 g/mol  logS: -3.75342  SlogP: 2.4528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10378  Sterimol/B1: 2.05862  Sterimol/B2: 4.36679  Sterimol/B3: 5.84302
  Sterimol/B4: 7.96194  Sterimol/L: 15.4852 
 
 Surface and Volume Properties
  Accessible surface: 597.048  Positive charged surface: 364.222  Negative charged surface: 232.826  Volume: 314.5
  Hydrophobic surface: 462.375  Hydrophilic surface: 134.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.