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IFLAB-ZINC04086916

 MMsINC code: MMs02014686
Type: Ionized
Formula: C21H27N2O3S2+
SMILES:   s1c2c(CC[NH+](C2)CC)c(C(OCC)=O)c1NC(=O)CCSc1ccccc1
InChI:   InChI=1/C21H26N2O3S2/c1-3-23-12-10-16-17(14-23)28-20(19(16)21(25)26-4-2)22-18(24)11-13-27-15-8-6-5-7-9-15/h5-9H,3-4,10-14H2,1-2H3,(H,22,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.59 g/mol  logS: -5.46964  SlogP: 3.27297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238478  Sterimol/B1: 2.15106  Sterimol/B2: 2.55013  Sterimol/B3: 3.66206
  Sterimol/B4: 11.8359  Sterimol/L: 20.1868 
 
 Surface and Volume Properties
  Accessible surface: 738.197  Positive charged surface: 489.753  Negative charged surface: 248.444  Volume: 404.875
  Hydrophobic surface: 578.628  Hydrophilic surface: 159.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02014685
IFLAB-ZINC04086916