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MAYBRIDGE-ZINC01025252

 MMsINC code: MMs02148275
Type: Neutral
Formula: C18H11BrN2OS
SMILES:   Brc1cc(sc1)-c1c2Cc3c(-c2nc(OC)c1C#N)cccc3
InChI:   InChI=1/C18H11BrN2OS/c1-22-18-14(8-20)16(15-7-11(19)9-23-15)13-6-10-4-2-3-5-12(10)17(13)21-18/h2-5,7,9H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.269 g/mol  logS: -6.53124  SlogP: 5.02405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427417  Sterimol/B1: 2.5568  Sterimol/B2: 3.69936  Sterimol/B3: 3.82078
  Sterimol/B4: 9.69  Sterimol/L: 15.2757 
 
 Surface and Volume Properties
  Accessible surface: 570.987  Positive charged surface: 275.626  Negative charged surface: 289.227  Volume: 313.5
  Hydrophobic surface: 484.253  Hydrophilic surface: 86.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.