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ENAMINE-ZINC03310256

 MMsINC code: MMs01363427
Type: Neutral
Formula: C21H23N3O4S2
SMILES:   s1c2c(CCC2)c(C#N)c1NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C21H23N3O4S2/c22-14-18-17-2-1-3-19(17)29-21(18)23-20(25)9-6-15-4-7-16(8-5-15)30(26,27)24-10-12-28-13-11-24/h4-5,7-8H,1-3,6,9-13H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.564 g/mol  logS: -4.39283  SlogP: 2.70059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031806  Sterimol/B1: 2.4366  Sterimol/B2: 4.31832  Sterimol/B3: 4.874
  Sterimol/B4: 5.39188  Sterimol/L: 22.4812 
 
 Surface and Volume Properties
  Accessible surface: 714.274  Positive charged surface: 469.701  Negative charged surface: 244.573  Volume: 395.875
  Hydrophobic surface: 541.083  Hydrophilic surface: 173.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.