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OAKWOOD-ZINC02390148

 MMsINC code: MMs02543668
Type: Neutral
Formula: C8H4N2O3S
SMILES:   S=C=NC(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C8H4N2O3S/c11-8(9-5-14)6-2-1-3-7(4-6)10(12)13/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.197 g/mol  logS: -3.69005  SlogP: 1.8378  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.2196e-07  Sterimol/B1: 2.33195  Sterimol/B2: 2.33405  Sterimol/B3: 2.54984
  Sterimol/B4: 6.19479  Sterimol/L: 13.8387 
 
 Surface and Volume Properties
  Accessible surface: 376.286  Positive charged surface: 121.304  Negative charged surface: 254.982  Volume: 167.875
  Hydrophobic surface: 142.865  Hydrophilic surface: 233.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.