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PUBCHEM-ZINC05557608

 MMsINC code: MMs03306198
Type: Neutral
Formula: C15H10BrN3OS
SMILES:   Brc1ccc(NC=2S\C(=C\c3ncccc3)\C(=O)N=2)cc1
InChI:   InChI=1/C15H10BrN3OS/c16-10-4-6-11(7-5-10)18-15-19-14(20)13(21-15)9-12-3-1-2-8-17-12/h1-9H,(H,18,19,20)/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.235 g/mol  logS: -4.99446  SlogP: 3.9265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0069657  Sterimol/B1: 2.43745  Sterimol/B2: 2.65371  Sterimol/B3: 4.64579
  Sterimol/B4: 5.15035  Sterimol/L: 17.1285 
 
 Surface and Volume Properties
  Accessible surface: 536.596  Positive charged surface: 249.495  Negative charged surface: 287.102  Volume: 284.5
  Hydrophobic surface: 419.22  Hydrophilic surface: 117.376
 
 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.