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ENAMINE-ZINC02619897

 MMsINC code: MMs01254659
Type: Neutral
Formula: C14H20N2O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(NC(=O)COC(=O)C(C)C)cc1
InChI:   InChI=1/C14H20N2O5S/c1-10(2)14(18)21-9-13(17)15-11-5-7-12(8-6-11)22(19,20)16(3)4/h5-8,10H,9H2,1-4H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.389 g/mol  logS: -2.3196  SlogP: 1.0746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273458  Sterimol/B1: 3.17682  Sterimol/B2: 3.74228  Sterimol/B3: 4.25438
  Sterimol/B4: 4.29164  Sterimol/L: 19.092 
 
 Surface and Volume Properties
  Accessible surface: 585.278  Positive charged surface: 396.244  Negative charged surface: 189.034  Volume: 297.5
  Hydrophobic surface: 410.85  Hydrophilic surface: 174.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.