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CHEMSTAR-ZINC01312005

 MMsINC code: MMs01078273
Type: Neutral
Formula: C23H22BrN3O3S
SMILES:   Brc1cc(C(=O)Nc2ccc(N3CCN(CC3)C(=O)c3sccc3)cc2)c(OC)cc1
InChI:   InChI=1/C23H22BrN3O3S/c1-30-20-9-4-16(24)15-19(20)22(28)25-17-5-7-18(8-6-17)26-10-12-27(13-11-26)23(29)21-3-2-14-31-21/h2-9,14-15H,10-13H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.417 g/mol  logS: -6.21304  SlogP: 4.7339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249762  Sterimol/B1: 2.37072  Sterimol/B2: 3.49833  Sterimol/B3: 3.51984
  Sterimol/B4: 8.63836  Sterimol/L: 21.3307 
 
 Surface and Volume Properties
  Accessible surface: 736.404  Positive charged surface: 407.482  Negative charged surface: 328.921  Volume: 420.25
  Hydrophobic surface: 655.772  Hydrophilic surface: 80.632
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.