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ENAMINE-ZINC03311738

 MMsINC code: MMs01364343
Type: Neutral
Formula: C15H22N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(CC(O)=O)C)c1ccc(cc1)C
InChI:   InChI=1/C15H22N2O4S/c1-12-3-5-14(6-4-12)22(20,21)17-9-7-16(8-10-17)13(2)11-15(18)19/h3-6,13H,7-11H2,1-2H3,(H,18,19)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.417 g/mol  logS: -2.02406  SlogP: 1.16452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097217  Sterimol/B1: 3.23008  Sterimol/B2: 4.25836  Sterimol/B3: 4.3689
  Sterimol/B4: 6.03918  Sterimol/L: 15.9351 
 
 Surface and Volume Properties
  Accessible surface: 552.182  Positive charged surface: 344.083  Negative charged surface: 208.098  Volume: 299
  Hydrophobic surface: 389.407  Hydrophilic surface: 162.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.