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COMGENEX-ZINC04608036

 MMsINC code: MMs01152086
Type: Neutral
Formula: C17H18BrN3O2S
SMILES:   Brc1cc(ccc1)C(=O)N(CC1CC1)CC(=O)Nc1sc(cn1)C
InChI:   InChI=1/C17H18BrN3O2S/c1-11-8-19-17(24-11)20-15(22)10-21(9-12-5-6-12)16(23)13-3-2-4-14(18)7-13/h2-4,7-8,12H,5-6,9-10H2,1H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.32 g/mol  logS: -4.92531  SlogP: 3.70492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673606  Sterimol/B1: 3.30587  Sterimol/B2: 3.78242  Sterimol/B3: 4.76732
  Sterimol/B4: 8.02674  Sterimol/L: 15.9605 
 
 Surface and Volume Properties
  Accessible surface: 609.37  Positive charged surface: 333.571  Negative charged surface: 275.798  Volume: 339.875
  Hydrophobic surface: 497.223  Hydrophilic surface: 112.147
 
 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.