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PUBCHEM-ZINC06459112

 MMsINC code: MMs03746848
Type: Ionized
Formula: C26H28N3O5S+
SMILES:   s1c(nc(C(=O)C2C(N(CCC[NH+]3CCOCC3)C(=O)C2=O)c2occc2)c1C)-c1c
cccc1
InChI:   InChI=1/C26H27N3O5S/c1-17-21(27-25(35-17)18-7-3-2-4-8-18)23(30)20-22(19-9-5-14-34-19)29(26(32)24(20)31)11-6-10-28-12-15-33-16-13-28/h2-5,7-9,14,20,22H,6,10-13,15-16H2,1H3/p+1/t20-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=82.0985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.592 g/mol  logS: -5.90086  SlogP: 2.06372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098444  Sterimol/B1: 2.01942  Sterimol/B2: 5.03765  Sterimol/B3: 5.73876
  Sterimol/B4: 10.6682  Sterimol/L: 18.5363 
 
 Surface and Volume Properties
  Accessible surface: 769.126  Positive charged surface: 486.083  Negative charged surface: 283.044  Volume: 465.625
  Hydrophobic surface: 624.068  Hydrophilic surface: 145.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03746847
PUBCHEM-ZINC06459112