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CHEMDIV-ZINC04794222

 MMsINC code: MMs00957198
Type: Neutral
Formula: C23H23BrClN3O3S2
SMILES:   Brc1sc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CCN(CC2)c2cc(Cl)ccc2)cc1
InChI:   InChI=1/C23H23BrClN3O3S2/c24-21-9-10-22(32-21)33(30,31)26-20(15-17-5-2-1-3-6-17)23(29)28-13-11-27(12-14-28)19-8-4-7-18(25)16-19/h1-10,16,20,26H,11-15H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.944 g/mol  logS: -7.09035  SlogP: 4.40237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182191  Sterimol/B1: 2.97059  Sterimol/B2: 3.06027  Sterimol/B3: 6.7744
  Sterimol/B4: 8.14718  Sterimol/L: 17.7363 
 
 Surface and Volume Properties
  Accessible surface: 747.408  Positive charged surface: 342.379  Negative charged surface: 405.029  Volume: 457.375
  Hydrophobic surface: 664.77  Hydrophilic surface: 82.638
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.