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IBS-ZINC04296113

 MMsINC code: MMs01883270
Type: Neutral
Formula: C20H30N2O4S
SMILES:   S(=O)(=O)(NC(CC)C(=O)N1CC2CCCCC2(O)CC1)c1ccc(cc1)C
InChI:   InChI=1/C20H30N2O4S/c1-3-18(21-27(25,26)17-9-7-15(2)8-10-17)19(23)22-13-12-20(24)11-5-4-6-16(20)14-22/h7-10,16,18,21,24H,3-6,11-14H2,1-2H3/t16-,18+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.536 g/mol  logS: -3.78611  SlogP: 2.20552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189547  Sterimol/B1: 2.3596  Sterimol/B2: 3.8004  Sterimol/B3: 3.93836
  Sterimol/B4: 10.7795  Sterimol/L: 12.7366 
 
 Surface and Volume Properties
  Accessible surface: 605.894  Positive charged surface: 398.044  Negative charged surface: 207.85  Volume: 373.625
  Hydrophobic surface: 465.076  Hydrophilic surface: 140.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.