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PUBCHEM-ZINC06095661

 MMsINC code: MMs03541742
Type: Ionized
Formula: C7H7N2O3S-
SMILES:   S(=O)(=O)([O-])\C(=N/c1ccccc1)\N
InChI:   InChI=1/C7H8N2O3S/c8-7(13(10,11)12)9-6-4-2-1-3-5-6/h1-5H,(H2,8,9)(H,10,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.21 g/mol  logS: -1.93576  SlogP: 0.178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160781  Sterimol/B1: 3.3075  Sterimol/B2: 3.36613  Sterimol/B3: 3.63489
  Sterimol/B4: 3.63553  Sterimol/L: 10.8054 
 
 Surface and Volume Properties
  Accessible surface: 354.499  Positive charged surface: 169.79  Negative charged surface: 184.709  Volume: 161.625
  Hydrophobic surface: 181.182  Hydrophilic surface: 173.317
 
 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:


MMs03541741
PUBCHEM-ZINC06095661