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ASINEX-ZINC02433935

 MMsINC code: MMs00271227
Type: Neutral
Formula: C20H20N2O3S
SMILES:   s1cccc1C(=O)N(CC1=Cc2c(NC1=O)cccc2)CC1OCCC1
InChI:   InChI=1/C20H20N2O3S/c23-19-15(11-14-5-1-2-7-17(14)21-19)12-22(13-16-6-3-9-25-16)20(24)18-8-4-10-26-18/h1-2,4-5,7-8,10-11,16H,3,6,9,12-13H2,(H,21,23)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -4.56095  SlogP: 3.405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925603  Sterimol/B1: 3.82567  Sterimol/B2: 3.99723  Sterimol/B3: 5.26821
  Sterimol/B4: 5.5939  Sterimol/L: 16.0221 
 
 Surface and Volume Properties
  Accessible surface: 585.394  Positive charged surface: 372.36  Negative charged surface: 213.034  Volume: 340.25
  Hydrophobic surface: 498.501  Hydrophilic surface: 86.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.