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ENAMINE-ZINC00164402

 MMsINC code: MMs01225983
Type: Ionized
Formula: C8H6NO2S-
SMILES:   S(=O)([O-])(=[NH])C#Cc1ccccc1
InChI:   InChI=1/C8H6NO2S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,(H-,9,10,11)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.207 g/mol  logS: -2.56412  SlogP: 0.608308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447028  Sterimol/B1: 3.00207  Sterimol/B2: 3.42171  Sterimol/B3: 3.63882
  Sterimol/B4: 3.64216  Sterimol/L: 12.3367 
 
 Surface and Volume Properties
  Accessible surface: 370.697  Positive charged surface: 143.384  Negative charged surface: 227.314  Volume: 156.625
  Hydrophobic surface: 250.79  Hydrophilic surface: 119.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs01225982
ENAMINE-ZINC00164402