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NCID-ZINC01608513

 MMsINC code: MMs02259958
Type: Ionized
Formula: C10H7BrN3O4S-
SMILES:   BrC1=C(N=C(NC1=O)N)c1cc(S(=O)(=O)[O-])ccc1
InChI:   InChI=1/C10H8BrN3O4S/c11-7-8(13-10(12)14-9(7)15)5-2-1-3-6(4-5)19(16,17)18/h1-4H,(H,16,17,18)(H3,12,13,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.65823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.153 g/mol  logS: -3.96118  SlogP: 0.2076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139777  Sterimol/B1: 2.38832  Sterimol/B2: 3.2795  Sterimol/B3: 5.20561
  Sterimol/B4: 6.17917  Sterimol/L: 13.1519 
 
 Surface and Volume Properties
  Accessible surface: 467.684  Positive charged surface: 188.494  Negative charged surface: 279.19  Volume: 234.75
  Hydrophobic surface: 196.782  Hydrophilic surface: 270.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02259957
NCID-ZINC01608513