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APOLLO-ZINC00164322

 MMsINC code: MMs00047527
Type: Ionized
Formula: C8H5N2O2S-
SMILES:   S(C#N)c1cc(C(=O)[O-])c(N)cc1
InChI:   InChI=1/C8H6N2O2S/c9-4-13-5-1-2-7(10)6(3-5)8(11)12/h1-3H,10H2,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.206 g/mol  logS: -2.79034  SlogP: 0.205484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672094  Sterimol/B1: 2.69411  Sterimol/B2: 2.87311  Sterimol/B3: 4.10745
  Sterimol/B4: 6.11722  Sterimol/L: 10.9802 
 
 Surface and Volume Properties
  Accessible surface: 361.049  Positive charged surface: 150.371  Negative charged surface: 210.678  Volume: 163.125
  Hydrophobic surface: 152.841  Hydrophilic surface: 208.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00047526
APOLLO-ZINC00164322