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PUBCHEM-ZINC00515896

 MMsINC code: MMs02698519
Type: Neutral
Formula: C13H11BrN2OS
SMILES:   Brc1cc(NC(=O)c2cccnc2SC)ccc1
InChI:   InChI=1/C13H11BrN2OS/c1-18-13-11(6-3-7-15-13)12(17)16-10-5-2-4-9(14)8-10/h2-8H,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.214 g/mol  logS: -4.51978  SlogP: 3.8183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271433  Sterimol/B1: 2.28806  Sterimol/B2: 2.69029  Sterimol/B3: 3.8993
  Sterimol/B4: 7.47594  Sterimol/L: 13.8581 
 
 Surface and Volume Properties
  Accessible surface: 501.394  Positive charged surface: 244.692  Negative charged surface: 256.702  Volume: 259
  Hydrophobic surface: 431.976  Hydrophilic surface: 69.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.