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PUBCHEM-ZINC02111281

 MMsINC code: MMs02873150
Type: Neutral
Formula: C20H25N3O5S
SMILES:   s1c2c(CCCC2)c(C(OCCC)=O)c1NC(=O)c1n(nc(c1)C(OCC)=O)C
InChI:   InChI=1/C20H25N3O5S/c1-4-10-28-20(26)16-12-8-6-7-9-15(12)29-18(16)21-17(24)14-11-13(22-23(14)3)19(25)27-5-2/h11H,4-10H2,1-3H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.502 g/mol  logS: -4.66423  SlogP: 3.71534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264279  Sterimol/B1: 2.12736  Sterimol/B2: 2.74129  Sterimol/B3: 4.22919
  Sterimol/B4: 11.8578  Sterimol/L: 19.9159 
 
 Surface and Volume Properties
  Accessible surface: 728.257  Positive charged surface: 503.221  Negative charged surface: 225.036  Volume: 387.75
  Hydrophobic surface: 552.592  Hydrophilic surface: 175.665
 
 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.