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ENAMINE-ZINC06937470

MMsINC code: MMs01713861

Type: Tautomer
Formula: C20H21N3O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNCC(=O)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C20H21N3O3S/c21-27(25,26)17-10-8-15(9-11-17)12-13-22-14-20(24)23-19-7-3-5-16-4-1-2-6-18(16)19/h1-11,22H,12-14H2,(H,23,24)(H2,21,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.5165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -5.28777  SlogP: 2.25797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196523  Sterimol/B1: 3.18125  Sterimol/B2: 3.6039  Sterimol/B3: 3.74176
  Sterimol/B4: 6.84398  Sterimol/L: 22.043 
 
 Surface and Volume Properties
  Accessible surface: 662.326  Positive charged surface: 373.677  Negative charged surface: 278.292  Volume: 353.625
  Hydrophobic surface: 480.301  Hydrophilic surface: 182.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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MMs01713860
ENAMINE-ZINC06937470