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CHEMDIV-ZINC04759554

 MMsINC code: MMs00947811
Type: Neutral
Formula: C21H25BrN2O4S
SMILES:   Brc1cc(S(=O)(=O)N(CC)c2ccc(OCC)cc2)c2N(C(=O)C)C(Cc2c1)C
InChI:   InChI=1/C21H25BrN2O4S/c1-5-23(18-7-9-19(10-8-18)28-6-2)29(26,27)20-13-17(22)12-16-11-14(3)24(15(4)25)21(16)20/h7-10,12-14H,5-6,11H2,1-4H3/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.411 g/mol  logS: -5.53203  SlogP: 4.36047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194861  Sterimol/B1: 2.57147  Sterimol/B2: 5.56282  Sterimol/B3: 5.88242
  Sterimol/B4: 9.51038  Sterimol/L: 15.578 
 
 Surface and Volume Properties
  Accessible surface: 668.475  Positive charged surface: 387.385  Negative charged surface: 281.09  Volume: 399.875
  Hydrophobic surface: 554.415  Hydrophilic surface: 114.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.