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PUBCHEM-ZINC05362827

 MMsINC code: MMs03249148
Type: Neutral
Formula: C12H10N2O3S
SMILES:   s1cccc1C(=O)Nc1ccc(cc1[N+](=O)[O-])C
InChI:   InChI=1/C12H10N2O3S/c1-8-4-5-9(10(7-8)14(16)17)13-12(15)11-3-2-6-18-11/h2-7H,1H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.289 g/mol  logS: -4.42569  SlogP: 3.21702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162417  Sterimol/B1: 2.5216  Sterimol/B2: 2.87906  Sterimol/B3: 3.26349
  Sterimol/B4: 5.873  Sterimol/L: 14.6082 
 
 Surface and Volume Properties
  Accessible surface: 451.96  Positive charged surface: 193.607  Negative charged surface: 258.353  Volume: 225.375
  Hydrophobic surface: 349.63  Hydrophilic surface: 102.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.