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ENAMINE-ZINC03228982

 MMsINC code: MMs01317962
Type: Neutral
Formula: C20H24N2O5S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(OCC(=O)NCC1CCCCC1)=O
InChI:   InChI=1/C20H24N2O5S2/c23-18(21-13-15-5-2-1-3-6-15)14-27-20(24)16-8-10-17(11-9-16)22-29(25,26)19-7-4-12-28-19/h4,7-12,15,22H,1-3,5-6,13-14H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.553 g/mol  logS: -5.7404  SlogP: 3.4022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422741  Sterimol/B1: 2.41376  Sterimol/B2: 2.60302  Sterimol/B3: 5.35109
  Sterimol/B4: 6.43587  Sterimol/L: 22.3019 
 
 Surface and Volume Properties
  Accessible surface: 715.321  Positive charged surface: 427.719  Negative charged surface: 287.603  Volume: 389.25
  Hydrophobic surface: 545.27  Hydrophilic surface: 170.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.