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ENAMINE-ZINC03481144

 MMsINC code: MMs01466087
Type: Neutral
Formula: C20H23BrN2O4S
SMILES:   Brc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3C)c(OC)cc2)cc1
InChI:   InChI=1/C20H23BrN2O4S/c1-14-5-3-4-12-23(14)28(25,26)19-13-15(6-11-18(19)27-2)20(24)22-17-9-7-16(21)8-10-17/h6-11,13-14H,3-5,12H2,1-2H3,(H,22,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.384 g/mol  logS: -5.49056  SlogP: 4.2731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550953  Sterimol/B1: 2.20454  Sterimol/B2: 3.30267  Sterimol/B3: 4.5303
  Sterimol/B4: 8.40487  Sterimol/L: 19.6017 
 
 Surface and Volume Properties
  Accessible surface: 664.099  Positive charged surface: 370.555  Negative charged surface: 293.544  Volume: 386
  Hydrophobic surface: 564.765  Hydrophilic surface: 99.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.