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PUBCHEM-ZINC00443560

 MMsINC code: MMs02684355
Type: Neutral
Formula: C13H11BrN2S
SMILES:   Brc1cc(NC(=S)Nc2ccccc2)ccc1
InChI:   InChI=1/C13H11BrN2S/c14-10-5-4-8-12(9-10)16-13(17)15-11-6-2-1-3-7-11/h1-9H,(H2,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.215 g/mol  logS: -5.55908  SlogP: 4.258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063583  Sterimol/B1: 2.99496  Sterimol/B2: 4.0818  Sterimol/B3: 4.24751
  Sterimol/B4: 4.37219  Sterimol/L: 14.3956 
 
 Surface and Volume Properties
  Accessible surface: 486.546  Positive charged surface: 219.197  Negative charged surface: 267.349  Volume: 251.125
  Hydrophobic surface: 404.325  Hydrophilic surface: 82.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.