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NIH-ZINC00213599

 MMsINC code: MMs02520487
Type: Neutral
Formula: C14H15NO4S2
SMILES:   s1cccc1S(=O)(=O)CCC(=O)Nc1cc(OC)ccc1
InChI:   InChI=1/C14H15NO4S2/c1-19-12-5-2-4-11(10-12)15-13(16)7-9-21(17,18)14-6-3-8-20-14/h2-6,8,10H,7,9H2,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.409 g/mol  logS: -3.41931  SlogP: 2.5592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362286  Sterimol/B1: 2.69265  Sterimol/B2: 4.16526  Sterimol/B3: 4.17726
  Sterimol/B4: 4.44386  Sterimol/L: 18.6287 
 
 Surface and Volume Properties
  Accessible surface: 561.695  Positive charged surface: 306.235  Negative charged surface: 255.459  Volume: 281.375
  Hydrophobic surface: 448.249  Hydrophilic surface: 113.446
 
 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.