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PUBCHEM-ZINC06595284

 MMsINC code: MMs03813532
Type: Neutral
Formula: C20H23N3O5S
SMILES:   s1cc(nc1C(OCC)=O)-c1n(Cc2occc2)c(C)c(c1)C(=O)NCCOC
InChI:   InChI=1/C20H23N3O5S/c1-4-27-20(25)19-22-16(12-29-19)17-10-15(18(24)21-7-9-26-3)13(2)23(17)11-14-6-5-8-28-14/h5-6,8,10,12H,4,7,9,11H2,1-3H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.486 g/mol  logS: -3.61811  SlogP: 3.38062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597427  Sterimol/B1: 3.59958  Sterimol/B2: 3.94957  Sterimol/B3: 4.20548
  Sterimol/B4: 10.7273  Sterimol/L: 16.9131 
 
 Surface and Volume Properties
  Accessible surface: 722.86  Positive charged surface: 463.518  Negative charged surface: 259.342  Volume: 384.375
  Hydrophobic surface: 572.266  Hydrophilic surface: 150.594
 
 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.