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PUBCHEM-ZINC04831655

 MMsINC code: MMs03177344
Type: Ionized
Formula: C12H15NO3S3
SMILES:   s1c2c([n+](CCCS(=O)(=O)[O-])c1SC)cc(cc2)C
InChI:   InChI=1/C12H15NO3S3/c1-9-4-5-11-10(8-9)13(12(17-2)18-11)6-3-7-19(14,15)16/h4-5,8H,3,6-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.454 g/mol  logS: -4.33051  SlogP: 2.42082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929292  Sterimol/B1: 3.31041  Sterimol/B2: 3.3136  Sterimol/B3: 3.63485
  Sterimol/B4: 7.66712  Sterimol/L: 12.7783 
 
 Surface and Volume Properties
  Accessible surface: 513.699  Positive charged surface: 234.743  Negative charged surface: 278.955  Volume: 269
  Hydrophobic surface: 348.585  Hydrophilic surface: 165.114
 
 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:


MMs03177343
PUBCHEM-ZINC04831655