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ENAMINE-ZINC02630897

 MMsINC code: MMs01262129
Type: Neutral
Formula: C22H23N3O3S
SMILES:   s1c2c(nc1CCC(OCC(=O)N1CCN(CC1)c1ccccc1)=O)cccc2
InChI:   InChI=1/C22H23N3O3S/c26-21(25-14-12-24(13-15-25)17-6-2-1-3-7-17)16-28-22(27)11-10-20-23-18-8-4-5-9-19(18)29-20/h1-9H,10-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -4.1641  SlogP: 3.12087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0383812  Sterimol/B1: 2.8163  Sterimol/B2: 3.11074  Sterimol/B3: 5.31292
  Sterimol/B4: 5.53752  Sterimol/L: 23.7786 
 
 Surface and Volume Properties
  Accessible surface: 713.45  Positive charged surface: 440.49  Negative charged surface: 272.96  Volume: 386.375
  Hydrophobic surface: 609.264  Hydrophilic surface: 104.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.