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CHEMDIV-ZINC02023709

 MMsINC code: MMs00869739
Type: Neutral
Formula: C13H7Br2NOS
SMILES:   Brc1cc(Br)cc(-c2sc3c(n2)cccc3)c1O
InChI:   InChI=1/C13H7Br2NOS/c14-7-5-8(12(17)9(15)6-7)13-16-10-3-1-2-4-11(10)18-13/h1-6,17H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.079 g/mol  logS: -6.57448  SlogP: 5.1939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00215159  Sterimol/B1: 2.20355  Sterimol/B2: 2.3319  Sterimol/B3: 4.46173
  Sterimol/B4: 5.49608  Sterimol/L: 14.2357 
 
 Surface and Volume Properties
  Accessible surface: 499.875  Positive charged surface: 172.174  Negative charged surface: 327.701  Volume: 263.25
  Hydrophobic surface: 448.022  Hydrophilic surface: 51.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.