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ENAMINE-ZINC03265272

 MMsINC code: MMs01339234
Type: Neutral
Formula: C9H9NO3S
SMILES:   s1cccc1\C=C\C(OCC(=O)N)=O
InChI:   InChI=1/C9H9NO3S/c10-8(11)6-13-9(12)4-3-7-2-1-5-14-7/h1-5H,6H2,(H2,10,11)/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.241 g/mol  logS: -2.35766  SlogP: 0.7898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00449998  Sterimol/B1: 2.3746  Sterimol/B2: 2.3755  Sterimol/B3: 3.42307
  Sterimol/B4: 3.79253  Sterimol/L: 15.2225 
 
 Surface and Volume Properties
  Accessible surface: 418.084  Positive charged surface: 210.836  Negative charged surface: 207.248  Volume: 186.625
  Hydrophobic surface: 262.128  Hydrophilic surface: 155.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.