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CHEMDIV-ZINC04732400

 MMsINC code: MMs00945507
Type: Neutral
Formula: C19H21BrN2O4S
SMILES:   Brc1cc(S(=O)(=O)Nc2ccc(OCC)cc2)c2N(C(=O)C)C(Cc2c1)C
InChI:   InChI=1/C19H21BrN2O4S/c1-4-26-17-7-5-16(6-8-17)21-27(24,25)18-11-15(20)10-14-9-12(2)22(13(3)23)19(14)18/h5-8,10-12,21H,4,9H2,1-3H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.357 g/mol  logS: -5.12924  SlogP: 3.94607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16506  Sterimol/B1: 2.45949  Sterimol/B2: 3.19194  Sterimol/B3: 6.85272
  Sterimol/B4: 7.82876  Sterimol/L: 15.614 
 
 Surface and Volume Properties
  Accessible surface: 641.998  Positive charged surface: 350.843  Negative charged surface: 291.155  Volume: 366
  Hydrophobic surface: 518.42  Hydrophilic surface: 123.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.