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IBS-ZINC02208191

 MMsINC code: MMs01803208
Type: Ionized
Formula: C8H4BrN2O4S-
SMILES:   Brc1cc\2c(NC(=O)/C/2=N/S(=O)(=O)[O-])cc1
InChI:   InChI=1/C8H5BrN2O4S/c9-4-1-2-6-5(3-4)7(8(12)10-6)11-16(13,14)15/h1-3H,(H,10,11,12)(H,13,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.1 g/mol  logS: -3.42987  SlogP: 0.6505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023241  Sterimol/B1: 3.04643  Sterimol/B2: 3.04668  Sterimol/B3: 4.37132
  Sterimol/B4: 4.99566  Sterimol/L: 11.5832 
 
 Surface and Volume Properties
  Accessible surface: 412.346  Positive charged surface: 127.903  Negative charged surface: 284.444  Volume: 195.75
  Hydrophobic surface: 211.793  Hydrophilic surface: 200.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs01803207
IBS-ZINC02208191