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NCID-ZINC04994623

 MMsINC code: MMs02425717
Type: Neutral
Formula: C20H32N2O4S
SMILES:   S(=O)(=O)(N(CCC)CCC)c1ccc(NC(OC2CCCCCC2)=O)cc1
InChI:   InChI=1/C20H32N2O4S/c1-3-15-22(16-4-2)27(24,25)19-13-11-17(12-14-19)21-20(23)26-18-9-7-5-6-8-10-18/h11-14,18H,3-10,15-16H2,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.552 g/mol  logS: -4.62167  SlogP: 4.7686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892163  Sterimol/B1: 2.12129  Sterimol/B2: 2.25282  Sterimol/B3: 6.5921
  Sterimol/B4: 8.34597  Sterimol/L: 17.4746 
 
 Surface and Volume Properties
  Accessible surface: 687.687  Positive charged surface: 469.952  Negative charged surface: 217.736  Volume: 393
  Hydrophobic surface: 540.06  Hydrophilic surface: 147.627
 
 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.