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PUBCHEM-ZINC00859429

 MMsINC code: MMs02739776
Type: Neutral
Formula: C21H34N2O6S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(=O)N1CCOCCOCCOCC1)c1ccc(cc1)C
InChI:   InChI=1/C21H34N2O6S/c1-4-18(3)20(22-30(25,26)19-7-5-17(2)6-8-19)21(24)23-9-11-27-13-15-29-16-14-28-12-10-23/h5-8,18,20,22H,4,9-16H2,1-3H3/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.577 g/mol  logS: -3.58609  SlogP: 1.58002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265068  Sterimol/B1: 2.69522  Sterimol/B2: 2.77981  Sterimol/B3: 6.44279
  Sterimol/B4: 9.08882  Sterimol/L: 14.6653 
 
 Surface and Volume Properties
  Accessible surface: 641.303  Positive charged surface: 447.16  Negative charged surface: 194.143  Volume: 418.5
  Hydrophobic surface: 511.061  Hydrophilic surface: 130.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.