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CHEMBRIDGE-ZINC04949392

 MMsINC code: MMs00813200
Type: Ionized
Formula: C11H7N2O4S-
SMILES:   S\1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N/C/1=N/O
InChI:   InChI=1/C11H8N2O4S/c14-9-8(18-11(12-9)13-17)5-6-1-3-7(4-2-6)10(15)16/h1-5,17H,(H,15,16)(H,12,13,14)/p-1/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.253 g/mol  logS: -3.13573  SlogP: -0.0008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265768  Sterimol/B1: 2.33253  Sterimol/B2: 2.50584  Sterimol/B3: 3.22654
  Sterimol/B4: 5.23514  Sterimol/L: 15.9135 
 
 Surface and Volume Properties
  Accessible surface: 449.209  Positive charged surface: 192.234  Negative charged surface: 256.975  Volume: 215.125
  Hydrophobic surface: 161.434  Hydrophilic surface: 287.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00813199
CHEMBRIDGE-ZINC04949392