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ALFAAESAR-ZINC00155404

 MMsINC code: MMs00020006
Type: Neutral
Formula: C6H7NO2S
SMILES:   s1cccc1C(N)C(O)=O
InChI:   InChI=1/C6H7NO2S/c7-5(6(8)9)4-2-1-3-10-4/h1-3,5H,7H2,(H,8,9)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=34.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.193 g/mol  logS: -0.85231  SlogP: 0.928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178616  Sterimol/B1: 2.80248  Sterimol/B2: 3.26071  Sterimol/B3: 3.3647
  Sterimol/B4: 3.9964  Sterimol/L: 9.30932 
 
 Surface and Volume Properties
  Accessible surface: 320.794  Positive charged surface: 161.486  Negative charged surface: 159.308  Volume: 135.375
  Hydrophobic surface: 178.819  Hydrophilic surface: 141.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00020007
ALFAAESAR-ZINC00155404