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CHEMBLOCK-ZINC00031352

 MMsINC code: MMs00485646
Type: Neutral
Formula: C10H7N3O3S
SMILES:   s1ccnc1NC(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H7N3O3S/c14-9(12-10-11-5-6-17-10)7-3-1-2-4-8(7)13(15)16/h1-6H,(H,11,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.25 g/mol  logS: -3.61647  SlogP: 2.3036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306126  Sterimol/B1: 2.48681  Sterimol/B2: 2.83807  Sterimol/B3: 2.88691
  Sterimol/B4: 6.69762  Sterimol/L: 13.6418 
 
 Surface and Volume Properties
  Accessible surface: 419.7  Positive charged surface: 198.045  Negative charged surface: 221.654  Volume: 203.5
  Hydrophobic surface: 289.059  Hydrophilic surface: 130.641
 
 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.