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ENAMINE-ZINC02650044

 MMsINC code: MMs01274752
Type: Neutral
Formula: C25H27ClN2O3S
SMILES:   Clc1ccccc1CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C25H27ClN2O3S/c1-18(2)20-10-12-22(13-11-20)27-25(29)17-28(16-21-6-4-5-7-24(21)26)32(30,31)23-14-8-19(3)9-15-23/h4-15,18H,16-17H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.021 g/mol  logS: -7.77534  SlogP: 5.86782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778877  Sterimol/B1: 2.48613  Sterimol/B2: 3.13002  Sterimol/B3: 4.80819
  Sterimol/B4: 10.8687  Sterimol/L: 18.1711 
 
 Surface and Volume Properties
  Accessible surface: 735.245  Positive charged surface: 420.944  Negative charged surface: 314.301  Volume: 441.25
  Hydrophobic surface: 625.46  Hydrophilic surface: 109.785
 
 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.