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MAYBRIDGE-ZINC00138764

 MMsINC code: MMs02138937
Type: Neutral
Formula: C10H7NO4S
SMILES:   s1cccc1C(O\N=C(\O)/c1occc1)=O
InChI:   InChI=1/C10H7NO4S/c12-9(7-3-1-5-14-7)11-15-10(13)8-4-2-6-16-8/h1-6H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.235 g/mol  logS: -3.20375  SlogP: 2.4177  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.07121e-07  Sterimol/B1: 2.17863  Sterimol/B2: 2.19137  Sterimol/B3: 3.649
  Sterimol/B4: 3.79184  Sterimol/L: 15.3939 
 
 Surface and Volume Properties
  Accessible surface: 437.758  Positive charged surface: 185.908  Negative charged surface: 251.849  Volume: 197.75
  Hydrophobic surface: 323.186  Hydrophilic surface: 114.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.