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CHEMDIV-ZINC04732211

 MMsINC code: MMs00945458
Type: Neutral
Formula: C21H25BrN2O5S
SMILES:   Brc1cc(S(=O)(=O)Nc2cc(OCC)ccc2OCC)c2N(CCc2c1)C(=O)CC
InChI:   InChI=1/C21H25BrN2O5S/c1-4-20(25)24-10-9-14-11-15(22)12-19(21(14)24)30(26,27)23-17-13-16(28-5-2)7-8-18(17)29-6-3/h7-8,11-13,23H,4-6,9-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.41 g/mol  logS: -5.38139  SlogP: 4.34637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241624  Sterimol/B1: 1.969  Sterimol/B2: 6.09296  Sterimol/B3: 7.71113
  Sterimol/B4: 9.22833  Sterimol/L: 14.3663 
 
 Surface and Volume Properties
  Accessible surface: 707.622  Positive charged surface: 443.208  Negative charged surface: 264.415  Volume: 407.625
  Hydrophobic surface: 564.382  Hydrophilic surface: 143.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.