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APOLLO-ZINC01431480

 MMsINC code: MMs00049222
Type: Ionized
Formula: C7H5N2O2S-
SMILES:   S(=O)([O-])(=[NH])c1ccccc1C#N
InChI:   InChI=1/C7H5N2O2S/c8-5-6-3-1-2-4-7(6)12(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)=21.4508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.195 g/mol  logS: -1.98681  SlogP: 0.529884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742423  Sterimol/B1: 3.17045  Sterimol/B2: 3.25961  Sterimol/B3: 4.4776
  Sterimol/B4: 4.58149  Sterimol/L: 9.71081 
 
 Surface and Volume Properties
  Accessible surface: 331.666  Positive charged surface: 118.383  Negative charged surface: 213.283  Volume: 149.75
  Hydrophobic surface: 168.545  Hydrophilic surface: 163.121
 
 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:


MMs00049221
APOLLO-ZINC01431480