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MAYBRIDGE-ZINC01025495

 MMsINC code: MMs02148334
Type: Neutral
Formula: C21H21NO4S2
SMILES:   s1c(C)c(-c2ccccc2)c(C(OCC)=O)c1NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C21H21NO4S2/c1-4-26-21(23)19-18(16-8-6-5-7-9-16)15(3)27-20(19)22-28(24,25)17-12-10-14(2)11-13-17/h5-13,22H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.534 g/mol  logS: -6.93436  SlogP: 5.00944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177953  Sterimol/B1: 2.41095  Sterimol/B2: 2.75905  Sterimol/B3: 6.89456
  Sterimol/B4: 9.68668  Sterimol/L: 16.3116 
 
 Surface and Volume Properties
  Accessible surface: 671.256  Positive charged surface: 370.39  Negative charged surface: 300.866  Volume: 377.375
  Hydrophobic surface: 547.686  Hydrophilic surface: 123.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.