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MAYBRIDGE-ZINC03119052

 MMsINC code: MMs02160328
Type: Neutral
Formula: C9H8N2O3S
SMILES:   S(CCO)c1ccc(cc1[N+](=O)[O-])C#N
InChI:   InChI=1/C9H8N2O3S/c10-6-7-1-2-9(15-4-3-12)8(5-7)11(13)14/h1-2,5,12H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.24 g/mol  logS: -3.3449  SlogP: 1.55088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015371  Sterimol/B1: 2.37421  Sterimol/B2: 2.37612  Sterimol/B3: 2.5609
  Sterimol/B4: 6.75723  Sterimol/L: 14.0742 
 
 Surface and Volume Properties
  Accessible surface: 406.668  Positive charged surface: 204.304  Negative charged surface: 202.364  Volume: 189.75
  Hydrophobic surface: 180.593  Hydrophilic surface: 226.075
 
 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.