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IFLAB-ZINC04359488

 MMsINC code: MMs02047508
Type: Ionized
Formula: C21H23FN3O3S+
SMILES:   s1c2c(nc1N(C(=O)c1ccccc1F)CC[NH+](CC)CC)cc1OCOc1c2
InChI:   InChI=1/C21H22FN3O3S/c1-3-24(4-2)9-10-25(20(26)14-7-5-6-8-15(14)22)21-23-16-11-17-18(28-13-27-17)12-19(16)29-21/h5-8,11-12H,3-4,9-10,13H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.497 g/mol  logS: -5.31373  SlogP: 2.7356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772352  Sterimol/B1: 2.21603  Sterimol/B2: 2.44932  Sterimol/B3: 4.91209
  Sterimol/B4: 9.67811  Sterimol/L: 17.0005 
 
 Surface and Volume Properties
  Accessible surface: 657.205  Positive charged surface: 419.814  Negative charged surface: 237.391  Volume: 382.625
  Hydrophobic surface: 498.091  Hydrophilic surface: 159.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs02047507
IFLAB-ZINC04359488