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CHEMDIV-ZINC02459226

 MMsINC code: MMs00876731
Type: Neutral
Formula: C19H21BrN2O4S
SMILES:   Brc1cc(S(=O)(=O)Nc2ccccc2OCC)c2N(CCc2c1)C(=O)CC
InChI:   InChI=1/C19H21BrN2O4S/c1-3-18(23)22-10-9-13-11-14(20)12-17(19(13)22)27(24,25)21-15-7-5-6-8-16(15)26-4-2/h5-8,11-12,21H,3-4,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.357 g/mol  logS: -5.0038  SlogP: 3.94767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156834  Sterimol/B1: 1.969  Sterimol/B2: 4.58134  Sterimol/B3: 5.54906
  Sterimol/B4: 9.24615  Sterimol/L: 15.1592 
 
 Surface and Volume Properties
  Accessible surface: 627.025  Positive charged surface: 375.241  Negative charged surface: 251.783  Volume: 369
  Hydrophobic surface: 515.245  Hydrophilic surface: 111.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.