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ENAMINE-ZINC04893779

MMsINC code: MMs01562505

Type: Neutral
Formula: C20H19N3O5S
SMILES:   s1cc(nc1-c1ccc(cc1)C)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO
InChI:   InChI=1/C20H19N3O5S/c1-13-2-4-14(5-3-13)19-22-15(12-29-19)11-28-20(25)17-10-16(23(26)27)6-7-18(17)21-8-9-24/h2-7,10,12,21,24H,8-9,11H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=116.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.454 g/mol  logS: -6.10079  SlogP: 4.05432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00615553  Sterimol/B1: 2.68729  Sterimol/B2: 2.79643  Sterimol/B3: 5.17176
  Sterimol/B4: 7.80429  Sterimol/L: 19.6389 
 
 Surface and Volume Properties
  Accessible surface: 695.276  Positive charged surface: 378.279  Negative charged surface: 316.997  Volume: 369.625
  Hydrophobic surface: 500.415  Hydrophilic surface: 194.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.