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ASINEX-ZINC00371441

 MMsINC code: MMs00125539
Type: Neutral
Formula: C11H16N2O4S2
SMILES:   S(=O)(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C11H16N2O4S2/c12-18(14,15)10-5-7-11(8-6-10)19(16,17)13-9-3-1-2-4-9/h5-9,13H,1-4H2,(H2,12,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.2677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.391 g/mol  logS: -2.40539  SlogP: 0.5549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101955  Sterimol/B1: 2.45391  Sterimol/B2: 4.43465  Sterimol/B3: 4.67471
  Sterimol/B4: 4.85455  Sterimol/L: 14.9709 
 
 Surface and Volume Properties
  Accessible surface: 492.353  Positive charged surface: 274.315  Negative charged surface: 218.038  Volume: 250.75
  Hydrophobic surface: 288.118  Hydrophilic surface: 204.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00125540
ASINEX-ZINC00371441