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PUBCHEM-ZINC02032807

 MMsINC code: MMs02859581
Type: Neutral
Formula: C9H13NO5S2
SMILES:   S(=O)(=O)(N)C(S(Oc1ccccc1)(=O)=O)CC
InChI:   InChI=1/C9H13NO5S2/c1-2-9(16(10,11)12)17(13,14)15-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,10,11,12)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.337 g/mol  logS: -2.26515  SlogP: 0.4198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176802  Sterimol/B1: 2.29036  Sterimol/B2: 2.94099  Sterimol/B3: 4.88751
  Sterimol/B4: 6.06555  Sterimol/L: 11.6821 
 
 Surface and Volume Properties
  Accessible surface: 427.877  Positive charged surface: 213.989  Negative charged surface: 213.888  Volume: 221.375
  Hydrophobic surface: 249.847  Hydrophilic surface: 178.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02859582
PUBCHEM-ZINC02032807