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ENAMINE-ZINC05128435

 MMsINC code: MMs01591220
Type: Neutral
Formula: C13H8BrNO3S
SMILES:   Brc1sc(cc1)\C=C\C(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H8BrNO3S/c14-13-7-5-11(19-13)4-6-12(16)9-2-1-3-10(8-9)15(17)18/h1-8H/b6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.181 g/mol  logS: -5.96206  SlogP: 4.3149  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.20845e-07  Sterimol/B1: 2.1781  Sterimol/B2: 2.1919  Sterimol/B3: 2.8986
  Sterimol/B4: 5.86268  Sterimol/L: 16.761 
 
 Surface and Volume Properties
  Accessible surface: 508.497  Positive charged surface: 142.536  Negative charged surface: 365.961  Volume: 254
  Hydrophobic surface: 391.07  Hydrophilic surface: 117.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.