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CHEMDIV-ZINC00953552

 MMsINC code: MMs00860226
Type: Neutral
Formula: C20H24N2O7S2
SMILES:   s1c(C(OC)=O)c(C)c(C(OC)=O)c1S(=O)(=O)N1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C20H24N2O7S2/c1-13-16(18(23)28-3)20(30-17(13)19(24)29-4)31(25,26)22-11-9-21(10-12-22)14-5-7-15(27-2)8-6-14/h5-8H,9-12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.551 g/mol  logS: -4.26127  SlogP: 2.14922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744838  Sterimol/B1: 2.99446  Sterimol/B2: 4.98141  Sterimol/B3: 4.99691
  Sterimol/B4: 7.78084  Sterimol/L: 18.7453 
 
 Surface and Volume Properties
  Accessible surface: 713.47  Positive charged surface: 500.459  Negative charged surface: 213.011  Volume: 406.375
  Hydrophobic surface: 581.617  Hydrophilic surface: 131.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.