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ENAMINE-ZINC05704103

 MMsINC code: MMs01636356
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   S(CC(=O)c1c2c([nH]c1C)cccc2)c1ncc(S(=O)(=O)N2CCCC2)cc1
InChI:   InChI=1/C20H21N3O3S2/c1-14-20(16-6-2-3-7-17(16)22-14)18(24)13-27-19-9-8-15(12-21-19)28(25,26)23-10-4-5-11-23/h2-3,6-9,12,22H,4-5,10-11,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -4.62788  SlogP: 3.63082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689027  Sterimol/B1: 2.09884  Sterimol/B2: 3.07462  Sterimol/B3: 5.38337
  Sterimol/B4: 8.1885  Sterimol/L: 17.6898 
 
 Surface and Volume Properties
  Accessible surface: 683.163  Positive charged surface: 401.012  Negative charged surface: 277.331  Volume: 374.625
  Hydrophobic surface: 524.273  Hydrophilic surface: 158.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.