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ENAMINE-ZINC05264034

 MMsINC code: MMs01605019
Type: Tautomer
Formula: C21H25N3O3S
SMILES:   S(CC(=O)c1cc(n(CCOC)c1C)C)c1nccn1-c1ccc(OC)cc1
InChI:   InChI=1/C21H25N3O3S/c1-15-13-19(16(2)23(15)11-12-26-3)20(25)14-28-21-22-9-10-24(21)17-5-7-18(27-4)8-6-17/h5-10,13H,11-12,14H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.515 g/mol  logS: -4.58639  SlogP: 4.18704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343549  Sterimol/B1: 2.3123  Sterimol/B2: 4.07114  Sterimol/B3: 4.47366
  Sterimol/B4: 8.02579  Sterimol/L: 20.5912 
 
 Surface and Volume Properties
  Accessible surface: 710.316  Positive charged surface: 505.302  Negative charged surface: 205.015  Volume: 390.5
  Hydrophobic surface: 599.983  Hydrophilic surface: 110.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01605018
ENAMINE-ZINC05264034