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ACROSORGANICS-ZINC02567967

 MMsINC code: MMs00014515
Type: Neutral
Formula: C8H7NO3S
SMILES:   S(OCC#N)(=O)(=O)c1ccccc1
InChI:   InChI=1/C8H7NO3S/c9-6-7-12-13(10,11)8-4-2-1-3-5-8/h1-5H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.214 g/mol  logS: -2.1575  SlogP: 0.915484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175522  Sterimol/B1: 3.28958  Sterimol/B2: 3.70172  Sterimol/B3: 4.29577
  Sterimol/B4: 4.98342  Sterimol/L: 11.5007 
 
 Surface and Volume Properties
  Accessible surface: 367.148  Positive charged surface: 163.197  Negative charged surface: 203.951  Volume: 164.75
  Hydrophobic surface: 199.98  Hydrophilic surface: 167.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.