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NCID-ZINC01605500

 MMsINC code: MMs02257702
Type: Neutral
Formula: C7H5NO3S2
SMILES:   S(O)(=O)(=O)c1ccc(N=C=S)cc1
InChI:   InChI=1/C7H5NO3S2/c9-13(10,11)7-3-1-6(2-4-7)8-5-12/h1-4H,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.253 g/mol  logS: -2.61854  SlogP: 1.1019  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0382109  Sterimol/B1: 2.50547  Sterimol/B2: 2.72672  Sterimol/B3: 2.8826
  Sterimol/B4: 5.29556  Sterimol/L: 12.6923 
 
 Surface and Volume Properties
  Accessible surface: 369.673  Positive charged surface: 129.797  Negative charged surface: 239.876  Volume: 165.25
  Hydrophobic surface: 135.374  Hydrophilic surface: 234.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02257703
NCID-ZINC01605500