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PUBCHEM-ZINC01218474

 MMsINC code: MMs02789762
Type: Neutral
Formula: C18H18BrN3O3S
SMILES:   Brc1ccc(S(=O)(=O)N\N=C(/C)\c2ccc(NC(=O)C3CC3)cc2)cc1
InChI:   InChI=1/C18H18BrN3O3S/c1-12(21-22-26(24,25)17-10-6-15(19)7-11-17)13-4-8-16(9-5-13)20-18(23)14-2-3-14/h4-11,14,22H,2-3H2,1H3,(H,20,23)/b21-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.33 g/mol  logS: -5.42014  SlogP: 3.5001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067744  Sterimol/B1: 2.38843  Sterimol/B2: 3.99851  Sterimol/B3: 5.67305
  Sterimol/B4: 8.33585  Sterimol/L: 18.8945 
 
 Surface and Volume Properties
  Accessible surface: 660.058  Positive charged surface: 311.704  Negative charged surface: 348.355  Volume: 356
  Hydrophobic surface: 491.373  Hydrophilic surface: 168.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.