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KEYORGANICS-ZINC03997511

 MMsINC code: MMs02114476
Type: Ionized
Formula: C17H12NO5S2-
SMILES:   s1ccc(Oc2ccccc2NS(=O)(=O)c2ccccc2)c1C(=O)[O-]
InChI:   InChI=1/C17H13NO5S2/c19-17(20)16-15(10-11-24-16)23-14-9-5-4-8-13(14)18-25(21,22)12-6-2-1-3-7-12/h1-11,18H,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.417 g/mol  logS: -4.86595  SlogP: 2.7047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.405372  Sterimol/B1: 2.44245  Sterimol/B2: 3.98324  Sterimol/B3: 6.84868
  Sterimol/B4: 7.88859  Sterimol/L: 12.0922 
 
 Surface and Volume Properties
  Accessible surface: 529.547  Positive charged surface: 220.847  Negative charged surface: 308.699  Volume: 312
  Hydrophobic surface: 408.617  Hydrophilic surface: 120.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02114475
KEYORGANICS-ZINC03997511