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ENAMINE-ZINC03225972

 MMsINC code: MMs01316066
Type: Neutral
Formula: C25H26BrClN2O4S2
SMILES:   Brc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)N(Cc1ccc(Cl)cc1)C(Cc1sccc1
)C
InChI:   InChI=1/C25H26BrClN2O4S2/c1-18(15-22-3-2-14-34-22)29(17-19-4-7-21(27)8-5-19)25(30)20-6-9-23(26)24(16-20)35(31,32)28-10-12-33-13-11-28/h2-9,14,16,18H,10-13,15,17H2,1H3/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 597.982 g/mol  logS: -7.18589  SlogP: 5.72487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112337  Sterimol/B1: 2.48871  Sterimol/B2: 6.03845  Sterimol/B3: 7.40208
  Sterimol/B4: 8.1288  Sterimol/L: 16.3233 
 
 Surface and Volume Properties
  Accessible surface: 757.549  Positive charged surface: 373.009  Negative charged surface: 384.54  Volume: 483.625
  Hydrophobic surface: 651.815  Hydrophilic surface: 105.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.