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CHEMDIV-ZINC02765397

 MMsINC code: MMs00887752
Type: Neutral
Formula: C11H9N3O3S
SMILES:   s1c(cnc1NC(=O)c1ccccc1[N+](=O)[O-])C
InChI:   InChI=1/C11H9N3O3S/c1-7-6-12-11(18-7)13-10(15)8-4-2-3-5-9(8)14(16)17/h2-6H,1H3,(H,12,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.277 g/mol  logS: -3.92986  SlogP: 2.61202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262677  Sterimol/B1: 2.85701  Sterimol/B2: 3.24309  Sterimol/B3: 3.88604
  Sterimol/B4: 5.28653  Sterimol/L: 14.8785 
 
 Surface and Volume Properties
  Accessible surface: 455.462  Positive charged surface: 227.474  Negative charged surface: 227.987  Volume: 221
  Hydrophobic surface: 333.043  Hydrophilic surface: 122.419
 
 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.