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CHEMDIV-ZINC03017877

 MMsINC code: MMs00902506
Type: Neutral
Formula: C22H32N2O6S3
SMILES:   S(=O)(=O)(c1cc(S(=O)(=O)NCCC(C)C)ccc1)c1cc(S(=O)(=O)NCCC(C)C
)ccc1
InChI:   InChI=1/C22H32N2O6S3/c1-17(2)11-13-23-32(27,28)21-9-5-7-19(15-21)31(25,26)20-8-6-10-22(16-20)33(29,30)24-14-12-18(3)4/h5-10,15-18,23-24H,11-14H2,1-4H3

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Potential Energy
Epot(MMFF94)=26.9243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.704 g/mol  logS: -6.14423  SlogP: 3.1682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077461  Sterimol/B1: 3.30116  Sterimol/B2: 3.60099  Sterimol/B3: 7.10011
  Sterimol/B4: 7.62976  Sterimol/L: 21.0383 
 
 Surface and Volume Properties
  Accessible surface: 811.992  Positive charged surface: 449.929  Negative charged surface: 362.063  Volume: 460.125
  Hydrophobic surface: 509.942  Hydrophilic surface: 302.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.