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ENAMINE-ZINC04951061

MMsINC code: MMs01569742

Type: Neutral
Formula: C19H21NO5S
SMILES:   S(=O)(=O)(NCC)c1ccc(cc1)C(OCC(=O)c1cc(ccc1C)C)=O
InChI:   InChI=1/C19H21NO5S/c1-4-20-26(23,24)16-9-7-15(8-10-16)19(22)25-12-18(21)17-11-13(2)5-6-14(17)3/h5-11,20H,4,12H2,1-3H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.445 g/mol  logS: -4.97889  SlogP: 2.64134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404167  Sterimol/B1: 2.17073  Sterimol/B2: 3.67622  Sterimol/B3: 5.88039
  Sterimol/B4: 6.09632  Sterimol/L: 19.4868 
 
 Surface and Volume Properties
  Accessible surface: 647.216  Positive charged surface: 373.259  Negative charged surface: 273.957  Volume: 345.25
  Hydrophobic surface: 478.158  Hydrophilic surface: 169.058
 
 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.