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ENAMINE-ZINC03508770

 MMsINC code: MMs01481455
Type: Neutral
Formula: C20H21BrN2O5S
SMILES:   Brc1ccc(cc1)C(OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)=O
InChI:   InChI=1/C20H21BrN2O5S/c21-16-6-4-15(5-7-16)20(25)28-14-19(24)22-17-8-10-18(11-9-17)29(26,27)23-12-2-1-3-13-23/h4-11H,1-3,12-14H2,(H,22,24)

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Potential Energy
Epot(MMFF94)=75.1898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.367 g/mol  logS: -5.52114  SlogP: 3.4192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247255  Sterimol/B1: 3.04982  Sterimol/B2: 4.26064  Sterimol/B3: 4.87293
  Sterimol/B4: 5.51329  Sterimol/L: 22.7346 
 
 Surface and Volume Properties
  Accessible surface: 715.314  Positive charged surface: 387.101  Negative charged surface: 328.214  Volume: 391.25
  Hydrophobic surface: 578.771  Hydrophilic surface: 136.543
 
 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.