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IFLAB-ZINC02467171

 MMsINC code: MMs01991668
Type: Neutral
Formula: C18H12BrN3O2S
SMILES:   Brc1ccc(NC(=O)CSc2ncnc3c2oc2c3cccc2)cc1
InChI:   InChI=1/C18H12BrN3O2S/c19-11-5-7-12(8-6-11)22-15(23)9-25-18-17-16(20-10-21-18)13-3-1-2-4-14(13)24-17/h1-8,10H,9H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.283 g/mol  logS: -7.96803  SlogP: 4.8693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0078973  Sterimol/B1: 2.62102  Sterimol/B2: 2.81588  Sterimol/B3: 4.11181
  Sterimol/B4: 5.87173  Sterimol/L: 21.131 
 
 Surface and Volume Properties
  Accessible surface: 628.067  Positive charged surface: 313.27  Negative charged surface: 308.954  Volume: 332
  Hydrophobic surface: 475.676  Hydrophilic surface: 152.391
 
 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.