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CHEMDIV-ZINC04758056

 MMsINC code: MMs00947580
Type: Neutral
Formula: C21H25BrN2O5S
SMILES:   Brc1cc(S(=O)(=O)NCCc2cc(OC)c(OC)cc2)c2N(CCc2c1)C(=O)CC
InChI:   InChI=1/C21H25BrN2O5S/c1-4-20(25)24-10-8-15-12-16(22)13-19(21(15)24)30(26,27)23-9-7-14-5-6-17(28-2)18(11-14)29-3/h5-6,11-13,23H,4,7-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.41 g/mol  logS: -4.73248  SlogP: 3.28634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763106  Sterimol/B1: 2.06642  Sterimol/B2: 4.00927  Sterimol/B3: 4.42905
  Sterimol/B4: 9.97261  Sterimol/L: 17.5232 
 
 Surface and Volume Properties
  Accessible surface: 700.222  Positive charged surface: 454.882  Negative charged surface: 245.34  Volume: 410.25
  Hydrophobic surface: 591.43  Hydrophilic surface: 108.792
 
 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.