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PUBCHEM-ZINC01301158

 MMsINC code: MMs02796270
Type: Neutral
Formula: C15H10BrN3OS
SMILES:   Brc1ccc(NC=2S\C(=C\c3cccnc3)\C(=O)N=2)cc1
InChI:   InChI=1/C15H10BrN3OS/c16-11-3-5-12(6-4-11)18-15-19-14(20)13(21-15)8-10-2-1-7-17-9-10/h1-9H,(H,18,19,20)/b13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.235 g/mol  logS: -4.84154  SlogP: 3.9265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293137  Sterimol/B1: 2.41386  Sterimol/B2: 3.59565  Sterimol/B3: 4.32657
  Sterimol/B4: 5.52856  Sterimol/L: 16.7281 
 
 Surface and Volume Properties
  Accessible surface: 546.516  Positive charged surface: 257.138  Negative charged surface: 289.378  Volume: 283.625
  Hydrophobic surface: 418.863  Hydrophilic surface: 127.653
 
 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.