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CHEMBRIDGE-ZINC01203137

 MMsINC code: MMs00687115
Type: Neutral
Formula: C14H11BrN2O2S
SMILES:   Brc1ccc(cc1)C(=O)NC(=S)Nc1ccccc1O
InChI:   InChI=1/C14H11BrN2O2S/c15-10-7-5-9(6-8-10)13(19)17-14(20)16-11-3-1-2-4-12(11)18/h1-8,18H,(H2,16,17,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.224 g/mol  logS: -5.5468  SlogP: 3.2815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229461  Sterimol/B1: 2.26722  Sterimol/B2: 2.81631  Sterimol/B3: 3.39987
  Sterimol/B4: 5.50387  Sterimol/L: 17.8285 
 
 Surface and Volume Properties
  Accessible surface: 528.509  Positive charged surface: 232.75  Negative charged surface: 295.76  Volume: 273.875
  Hydrophobic surface: 379.267  Hydrophilic surface: 149.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.