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ASINEX-ZINC00845431

 MMsINC code: MMs00189713
Type: Neutral
Formula: C15H16N2O5S2
SMILES:   S(=O)(=O)(Nc1ccc(S(=O)(=O)NC(=O)C)cc1)c1ccc(cc1)C
InChI:   InChI=1/C15H16N2O5S2/c1-11-3-7-14(8-4-11)24(21,22)17-13-5-9-15(10-6-13)23(19,20)16-12(2)18/h3-10,17H,1-2H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.68819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.434 g/mol  logS: -3.95318  SlogP: 1.62062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788762  Sterimol/B1: 2.43985  Sterimol/B2: 3.28352  Sterimol/B3: 3.93652
  Sterimol/B4: 7.88756  Sterimol/L: 16.4981 
 
 Surface and Volume Properties
  Accessible surface: 572.419  Positive charged surface: 294.964  Negative charged surface: 277.455  Volume: 305.5
  Hydrophobic surface: 380.493  Hydrophilic surface: 191.926
 
 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.