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PUBCHEM-ZINC06214512

 MMsINC code: MMs03617255
Type: Neutral
Formula: C18H24N2O5S2
SMILES:   S(=O)(=O)(N(CCNS(=O)(=O)c1ccc(cc1)C)CCO)c1ccc(cc1)C
InChI:   InChI=1/C18H24N2O5S2/c1-15-3-7-17(8-4-15)26(22,23)19-11-12-20(13-14-21)27(24,25)18-9-5-16(2)6-10-18/h3-10,19,21H,11-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.531 g/mol  logS: -3.67606  SlogP: 1.26494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107411  Sterimol/B1: 4.05933  Sterimol/B2: 4.30115  Sterimol/B3: 6.06843
  Sterimol/B4: 6.78073  Sterimol/L: 15.8549 
 
 Surface and Volume Properties
  Accessible surface: 599.046  Positive charged surface: 351.229  Negative charged surface: 247.817  Volume: 367.875
  Hydrophobic surface: 428.019  Hydrophilic surface: 171.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.