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ENAMINE-ZINC03278839

 MMsINC code: MMs01346830
Type: Neutral
Formula: C20H24N2O3S
SMILES:   s1c2c(nc1CCC(OCC(=O)NCCC=1CCCCC=1)=O)cccc2
InChI:   InChI=1/C20H24N2O3S/c23-18(21-13-12-15-6-2-1-3-7-15)14-25-20(24)11-10-19-22-16-8-4-5-9-17(16)26-19/h4-6,8-9H,1-3,7,10-14H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.489 g/mol  logS: -4.36685  SlogP: 3.77877  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0275897  Sterimol/B1: 2.21602  Sterimol/B2: 3.11871  Sterimol/B3: 4.58791
  Sterimol/B4: 5.97953  Sterimol/L: 23.3899 
 
 Surface and Volume Properties
  Accessible surface: 699.338  Positive charged surface: 462.901  Negative charged surface: 236.437  Volume: 358
  Hydrophobic surface: 574.533  Hydrophilic surface: 124.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.