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PUBCHEM-ZINC04831631

 MMsINC code: MMs03177325
Type: Ionized
Formula: C9H9NO3S2
SMILES:   s1c2c([n+](c1)CCS(=O)(=O)[O-])cccc2
InChI:   InChI=1/C9H9NO3S2/c11-15(12,13)6-5-10-7-14-9-4-2-1-3-8(9)10/h1-4,7H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.41031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.307 g/mol  logS: -2.03168  SlogP: 1.0004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710614  Sterimol/B1: 2.5646  Sterimol/B2: 2.70331  Sterimol/B3: 3.43627
  Sterimol/B4: 6.61412  Sterimol/L: 11.8925 
 
 Surface and Volume Properties
  Accessible surface: 397.221  Positive charged surface: 176.849  Negative charged surface: 220.371  Volume: 194.75
  Hydrophobic surface: 261.454  Hydrophilic surface: 135.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 1
  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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Parent related molecule:


MMs03177324
PUBCHEM-ZINC04831631