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PUBCHEM-ZINC04568422

 MMsINC code: MMs03135735
Type: Neutral
Formula: C21H27N3O2S2
SMILES:   s1c2c(nc1SCC(=O)NC1(CCCCC1)C(=O)NC1CCCC1)cccc2
InChI:   InChI=1/C21H27N3O2S2/c25-18(14-27-20-23-16-10-4-5-11-17(16)28-20)24-21(12-6-1-7-13-21)19(26)22-15-8-2-3-9-15/h4-5,10-11,15H,1-3,6-9,12-14H2,(H,22,26)(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.598 g/mol  logS: -6.46533  SlogP: 4.2663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816476  Sterimol/B1: 3.60658  Sterimol/B2: 4.23626  Sterimol/B3: 6.49859
  Sterimol/B4: 6.9857  Sterimol/L: 17.0213 
 
 Surface and Volume Properties
  Accessible surface: 679.92  Positive charged surface: 429.812  Negative charged surface: 250.108  Volume: 392.5
  Hydrophobic surface: 570.041  Hydrophilic surface: 109.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.