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ASINEX-ZINC00904496

 MMsINC code: MMs00214159
Type: Neutral
Formula: C21H28N2O6S2
SMILES:   S(=O)(=O)(NC(CO)(C)C)c1cc2Cc3cc(S(=O)(=O)NC(CO)(C)C)ccc3-c2c
c1
InChI:   InChI=1/C21H28N2O6S2/c1-20(2,12-24)22-30(26,27)16-5-7-18-14(10-16)9-15-11-17(6-8-19(15)18)31(28,29)23-21(3,4)13-25/h5-8,10-11,22-25H,9,12-13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.595 g/mol  logS: -4.86186  SlogP: 1.35617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739338  Sterimol/B1: 2.93554  Sterimol/B2: 3.28636  Sterimol/B3: 5.84874
  Sterimol/B4: 6.28704  Sterimol/L: 18.8928 
 
 Surface and Volume Properties
  Accessible surface: 680.495  Positive charged surface: 422.086  Negative charged surface: 248.454  Volume: 409.75
  Hydrophobic surface: 397.677  Hydrophilic surface: 282.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.