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ASINEX-ZINC01230949

 MMsINC code: MMs00233361
Type: Neutral
Formula: C17H9BrN2O3S
SMILES:   Brc1cc\2c(NC(=O)/C/2=C\2/SC(=O)N(C/2=O)c2ccccc2)cc1
InChI:   InChI=1/C17H9BrN2O3S/c18-9-6-7-12-11(8-9)13(15(21)19-12)14-16(22)20(17(23)24-14)10-4-2-1-3-5-10/h1-8H,(H,19,21)/b14-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.24 g/mol  logS: -6.25944  SlogP: 4.0123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559771  Sterimol/B1: 3.58635  Sterimol/B2: 3.75461  Sterimol/B3: 5.15085
  Sterimol/B4: 6.51435  Sterimol/L: 14.9232 
 
 Surface and Volume Properties
  Accessible surface: 558.486  Positive charged surface: 225.028  Negative charged surface: 333.458  Volume: 305
  Hydrophobic surface: 388.286  Hydrophilic surface: 170.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.