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PUBCHEM-ZINC04842973

 MMsINC code: MMs03178251
Type: Neutral
Formula: C12H17NO4S2
SMILES:   S(=O)(=O)(C)c1cc(S(=O)(=O)NC2CCCC2)ccc1
InChI:   InChI=1/C12H17NO4S2/c1-18(14,15)11-7-4-8-12(9-11)19(16,17)13-10-5-2-3-6-10/h4,7-10,13H,2-3,5-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.403 g/mol  logS: -2.31947  SlogP: 1.311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141633  Sterimol/B1: 2.66751  Sterimol/B2: 3.70988  Sterimol/B3: 4.39394
  Sterimol/B4: 6.52707  Sterimol/L: 13.4311 
 
 Surface and Volume Properties
  Accessible surface: 496.123  Positive charged surface: 276.597  Negative charged surface: 219.526  Volume: 259.875
  Hydrophobic surface: 357.504  Hydrophilic surface: 138.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.