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NCID-ZINC01655602

 MMsINC code: MMs02294182
Type: Ionized
Formula: C7H5N2O2S2-
SMILES:   S(C#N)c1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C7H5N2O2S2/c8-5-12-6-1-3-7(4-2-6)13(9,10)11/h1-4H,(H-,9,10,11)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.261 g/mol  logS: -3.09061  SlogP: 1.23138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133402  Sterimol/B1: 2.43967  Sterimol/B2: 2.64952  Sterimol/B3: 4.21363
  Sterimol/B4: 4.84524  Sterimol/L: 11.3334 
 
 Surface and Volume Properties
  Accessible surface: 375.828  Positive charged surface: 127.073  Negative charged surface: 248.755  Volume: 169.625
  Hydrophobic surface: 190.703  Hydrophilic surface: 185.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs02294181
NCID-ZINC01655602