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ENAMINE-ZINC02660328

 MMsINC code: MMs01281731
Type: Neutral
Formula: C14H20N2O2S
SMILES:   S(CC(=O)NC(CC)C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C14H20N2O2S/c1-4-10(2)15-14(18)9-19-13-7-5-12(6-8-13)16-11(3)17/h5-8,10H,4,9H2,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.392 g/mol  logS: -3.64449  SlogP: 2.6518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341882  Sterimol/B1: 2.37351  Sterimol/B2: 2.42391  Sterimol/B3: 4.69459
  Sterimol/B4: 5.87616  Sterimol/L: 18.3078 
 
 Surface and Volume Properties
  Accessible surface: 549.635  Positive charged surface: 342.78  Negative charged surface: 206.855  Volume: 277.375
  Hydrophobic surface: 387.367  Hydrophilic surface: 162.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.