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ENAMINE-ZINC05602718

 MMsINC code: MMs01626519
Type: Neutral
Formula: C14H12BrN5O3S
SMILES:   Brc1cc(S(=O)(=O)Nc2ccc(-n3nnnc3)cc2)ccc1OC
InChI:   InChI=1/C14H12BrN5O3S/c1-23-14-7-6-12(8-13(14)15)24(21,22)17-10-2-4-11(5-3-10)20-9-16-18-19-20/h2-9,17H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.252 g/mol  logS: -3.85594  SlogP: 2.2342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120201  Sterimol/B1: 2.28667  Sterimol/B2: 3.38913  Sterimol/B3: 4.74502
  Sterimol/B4: 8.8641  Sterimol/L: 14.6711 
 
 Surface and Volume Properties
  Accessible surface: 568.214  Positive charged surface: 257.165  Negative charged surface: 277.954  Volume: 308.5
  Hydrophobic surface: 434.134  Hydrophilic surface: 134.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.