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ENAMINE-ZINC03443683

 MMsINC code: MMs01445854
Type: Neutral
Formula: C18H28N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(CC(O)=O)C)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C18H28N2O4S/c1-4-14(2)16-5-7-17(8-6-16)25(23,24)20-11-9-19(10-12-20)15(3)13-18(21)22/h5-8,14-15H,4,9-13H2,1-3H3,(H,21,22)/t14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.498 g/mol  logS: -3.56972  SlogP: 2.3696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664987  Sterimol/B1: 3.34232  Sterimol/B2: 3.79032  Sterimol/B3: 4.09746
  Sterimol/B4: 7.33951  Sterimol/L: 17.3319 
 
 Surface and Volume Properties
  Accessible surface: 625.735  Positive charged surface: 410.068  Negative charged surface: 215.666  Volume: 350
  Hydrophobic surface: 421.033  Hydrophilic surface: 204.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.