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PUBCHEM-ZINC06395579

 MMsINC code: MMs03705545
Type: Neutral
Formula: C16H9Br2N3O3S
SMILES:   Brc1cc(cc(OC)c1O)\C=C/1\Sc2n(c3ncc(Br)cc3n2)C\1=O
InChI:   InChI=1/C16H9Br2N3O3S/c1-24-11-3-7(2-9(18)13(11)22)4-12-15(23)21-14-10(20-16(21)25-12)5-8(17)6-19-14/h2-6,22H,1H3/b12-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.14 g/mol  logS: -7.44957  SlogP: 4.4575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531166  Sterimol/B1: 2.18562  Sterimol/B2: 4.34847  Sterimol/B3: 5.30852
  Sterimol/B4: 6.41343  Sterimol/L: 17.7662 
 
 Surface and Volume Properties
  Accessible surface: 610.992  Positive charged surface: 278.096  Negative charged surface: 332.896  Volume: 334
  Hydrophobic surface: 488.198  Hydrophilic surface: 122.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.