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KEYORGANICS-ZINC01398078

 MMsINC code: MMs02104595
Type: Neutral
Formula: C8H5NO2S
SMILES:   s1cccc1/C(=C\C(O)=O)/C#N
InChI:   InChI=1/C8H5NO2S/c9-5-6(4-8(10)11)7-2-1-3-12-7/h1-4H,(H,10,11)/b6-4+

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Potential Energy
Epot(MMFF94)=21.4421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.199 g/mol  logS: -2.05373  SlogP: 1.73968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640358  Sterimol/B1: 2.39533  Sterimol/B2: 3.45432  Sterimol/B3: 3.85523
  Sterimol/B4: 4.51815  Sterimol/L: 11.5942 
 
 Surface and Volume Properties
  Accessible surface: 354.706  Positive charged surface: 148.669  Negative charged surface: 206.037  Volume: 156.375
  Hydrophobic surface: 200.306  Hydrophilic surface: 154.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02104596
KEYORGANICS-ZINC01398078