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PUBCHEM-ZINC03677175

 MMsINC code: MMs03039262
Type: Ionized
Formula: C7H8NO2S-
SMILES:   s1ccc(C)c1C(N)C(=O)[O-]
InChI:   InChI=1/C7H9NO2S/c1-4-2-3-11-6(4)5(8)7(9)10/h2-3,5H,8H2,1H3,(H,9,10)/p-1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.212 g/mol  logS: -1.27323  SlogP: -0.09828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171951  Sterimol/B1: 2.0003  Sterimol/B2: 3.19877  Sterimol/B3: 4.18066
  Sterimol/B4: 6.11788  Sterimol/L: 10.0246 
 
 Surface and Volume Properties
  Accessible surface: 338.647  Positive charged surface: 151.634  Negative charged surface: 187.013  Volume: 151.75
  Hydrophobic surface: 206.892  Hydrophilic surface: 131.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03039261
PUBCHEM-ZINC03677175