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ENAMINE-ZINC02634940

 MMsINC code: MMs01264900
Type: Neutral
Formula: C18H13BrClN3O5S
SMILES:   Brc1oc(cc1)C(=O)NNC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1
InChI:   InChI=1/C18H13BrClN3O5S/c19-16-9-8-15(28-16)18(25)22-21-17(24)11-2-1-3-14(10-11)29(26,27)23-13-6-4-12(20)5-7-13/h1-10,23H,(H,21,24)(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.741 g/mol  logS: -7.13275  SlogP: 3.5711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665471  Sterimol/B1: 2.36489  Sterimol/B2: 3.65834  Sterimol/B3: 4.96224
  Sterimol/B4: 10.0613  Sterimol/L: 17.4446 
 
 Surface and Volume Properties
  Accessible surface: 691.926  Positive charged surface: 265.116  Negative charged surface: 426.811  Volume: 372.875
  Hydrophobic surface: 501.935  Hydrophilic surface: 189.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.