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CHEMBRIDGE-ZINC01108753

 MMsINC code: MMs00661003
Type: Neutral
Formula: C25H24BrN3O3S
SMILES:   Brc1cc(\C=C\C(=O)Nc2ccc(N3CCN(CC3)C(=O)c3sccc3)cc2)c(OC)cc1
InChI:   InChI=1/C25H24BrN3O3S/c1-32-22-10-5-19(26)17-18(22)4-11-24(30)27-20-6-8-21(9-7-20)28-12-14-29(15-13-28)25(31)23-3-2-16-33-23/h2-11,16-17H,12-15H2,1H3,(H,27,30)/b11-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.455 g/mol  logS: -6.71886  SlogP: 5.1335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193466  Sterimol/B1: 2.41322  Sterimol/B2: 3.4695  Sterimol/B3: 3.73105
  Sterimol/B4: 8.74071  Sterimol/L: 23.215 
 
 Surface and Volume Properties
  Accessible surface: 793.401  Positive charged surface: 430.881  Negative charged surface: 362.52  Volume: 448.75
  Hydrophobic surface: 697.379  Hydrophilic surface: 96.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.