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CHEMSTAR-ZINC04109757

 MMsINC code: MMs01104011
Type: Neutral
Formula: C24H23BrN4O3S2
SMILES:   Brc1cc(C(=O)NC(=S)Nc2ccc(N3CCN(CC3)C(=O)c3sccc3)cc2)c(OC)cc1
InChI:   InChI=1/C24H23BrN4O3S2/c1-32-20-9-4-16(25)15-19(20)22(30)27-24(33)26-17-5-7-18(8-6-17)28-10-12-29(13-11-28)23(31)21-3-2-14-34-21/h2-9,14-15H,10-13H2,1H3,(H2,26,27,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=258.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 559.509 g/mol  logS: -7.67653  SlogP: 4.6084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394546  Sterimol/B1: 2.39816  Sterimol/B2: 3.5726  Sterimol/B3: 5.44172
  Sterimol/B4: 8.24281  Sterimol/L: 23.1674 
 
 Surface and Volume Properties
  Accessible surface: 802.274  Positive charged surface: 438.067  Negative charged surface: 364.207  Volume: 462.625
  Hydrophobic surface: 645.979  Hydrophilic surface: 156.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.