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CHEMDIV-ZINC04794059

 MMsINC code: MMs00957140
Type: Neutral
Formula: C23H23BrClN3O3S2
SMILES:   Brc1sc(S(=O)(=O)NC(C(=O)N2CCN(CC2)c2cc(Cl)ccc2C)c2ccccc2)cc1
InChI:   InChI=1/C23H23BrClN3O3S2/c1-16-7-8-18(25)15-19(16)27-11-13-28(14-12-27)23(29)22(17-5-3-2-4-6-17)26-33(30,31)21-10-9-20(24)32-21/h2-10,15,22,26H,11-14H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.944 g/mol  logS: -7.18935  SlogP: 4.93632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123681  Sterimol/B1: 4.43275  Sterimol/B2: 4.4978  Sterimol/B3: 4.78194
  Sterimol/B4: 9.88818  Sterimol/L: 16.8049 
 
 Surface and Volume Properties
  Accessible surface: 755.353  Positive charged surface: 333.734  Negative charged surface: 421.62  Volume: 459.875
  Hydrophobic surface: 656.065  Hydrophilic surface: 99.288
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.