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PUBCHEM-ZINC00963568

 MMsINC code: MMs02745491
Type: Neutral
Formula: C17H20BrN3O3S
SMILES:   Brc1cc(NC(=O)N(Cc2scc(n2)C(OCC)=O)C(C)C)ccc1
InChI:   InChI=1/C17H20BrN3O3S/c1-4-24-16(22)14-10-25-15(20-14)9-21(11(2)3)17(23)19-13-7-5-6-12(18)8-13/h5-8,10-11H,4,9H2,1-3H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.335 g/mol  logS: -4.39822  SlogP: 4.7912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850236  Sterimol/B1: 3.06272  Sterimol/B2: 4.00055  Sterimol/B3: 6.78349
  Sterimol/B4: 6.83865  Sterimol/L: 14.5332 
 
 Surface and Volume Properties
  Accessible surface: 614.457  Positive charged surface: 327.937  Negative charged surface: 286.521  Volume: 355
  Hydrophobic surface: 480.368  Hydrophilic surface: 134.089
 
 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.