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ASINEX-ZINC01231167

 MMsINC code: MMs00233368
Type: Neutral
Formula: C10H5BrN2O5S
SMILES:   Brc1cc([N+](=O)[O-])cc(\C=C/2\SC(=O)NC\2=O)c1O
InChI:   InChI=1/C10H5BrN2O5S/c11-6-3-5(13(17)18)1-4(8(6)14)2-7-9(15)12-10(16)19-7/h1-3,14H,(H,12,15,16)/b7-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.129 g/mol  logS: -4.60933  SlogP: 2.3868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640473  Sterimol/B1: 2.50478  Sterimol/B2: 3.59131  Sterimol/B3: 4.53358
  Sterimol/B4: 5.3306  Sterimol/L: 13.636 
 
 Surface and Volume Properties
  Accessible surface: 456.273  Positive charged surface: 145.734  Negative charged surface: 310.54  Volume: 229
  Hydrophobic surface: 178.049  Hydrophilic surface: 278.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.