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ACROSORGANICS-ZINC00156145

 MMsINC code: MMs00005370
Type: Neutral
Formula: C8H9NO2S
SMILES:   S(CC(O)=O)c1ccc(N)cc1
InChI:   InChI=1/C8H9NO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.231 g/mol  logS: -2.123  SlogP: 1.4455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0078261  Sterimol/B1: 2.37346  Sterimol/B2: 2.37665  Sterimol/B3: 3.02244
  Sterimol/B4: 4.80878  Sterimol/L: 13.2364 
 
 Surface and Volume Properties
  Accessible surface: 369.684  Positive charged surface: 210.239  Negative charged surface: 159.445  Volume: 166.375
  Hydrophobic surface: 173.514  Hydrophilic surface: 196.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00005371
ACROSORGANICS-ZINC00156145