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ENAMINE-ZINC05262925

 MMsINC code: MMs01604284
Type: Neutral
Formula: C22H23N3O2S
SMILES:   S(CC(=O)NC1CCCc2c1cccc2)c1nccn1-c1ccc(OC)cc1
InChI:   InChI=1/C22H23N3O2S/c1-27-18-11-9-17(10-12-18)25-14-13-23-22(25)28-15-21(26)24-20-8-4-6-16-5-2-3-7-19(16)20/h2-3,5,7,9-14,20H,4,6,8,15H2,1H3,(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -6.22182  SlogP: 4.26227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891574  Sterimol/B1: 2.34373  Sterimol/B2: 3.04546  Sterimol/B3: 6.18918
  Sterimol/B4: 10.0153  Sterimol/L: 17.6602 
 
 Surface and Volume Properties
  Accessible surface: 684.995  Positive charged surface: 455.526  Negative charged surface: 229.469  Volume: 377.75
  Hydrophobic surface: 586.093  Hydrophilic surface: 98.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.