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ENAMINE-ZINC02650300

 MMsINC code: MMs01274968
Type: Neutral
Formula: C21H24ClN3O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChI:   InChI=1/C21H24ClN3O5S/c22-15-1-7-19(8-2-15)31(28,29)25-14-18(26)13-20(25)21(27)23-16-3-5-17(6-4-16)24-9-11-30-12-10-24/h1-8,18,20,26H,9-14H2,(H,23,27)/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.958 g/mol  logS: -4.39612  SlogP: 1.9392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655776  Sterimol/B1: 2.44011  Sterimol/B2: 4.98438  Sterimol/B3: 5.87853
  Sterimol/B4: 7.23986  Sterimol/L: 19.8017 
 
 Surface and Volume Properties
  Accessible surface: 711.37  Positive charged surface: 432.354  Negative charged surface: 279.016  Volume: 403.125
  Hydrophobic surface: 565.391  Hydrophilic surface: 145.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.