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IFLAB-ZINC04359619

 MMsINC code: MMs02047548
Type: Ionized
Formula: C18H22FN4O3S+
SMILES:   s1c2cc(F)ccc2nc1N(C(=O)CN1C(=O)CCC1=O)CCC[NH+](C)C
InChI:   InChI=1/C18H21FN4O3S/c1-21(2)8-3-9-22(17(26)11-23-15(24)6-7-16(23)25)18-20-13-5-4-12(19)10-14(13)27-18/h4-5,10H,3,6-9,11H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.463 g/mol  logS: -3.50465  SlogP: 0.452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984619  Sterimol/B1: 2.06437  Sterimol/B2: 3.62673  Sterimol/B3: 3.86212
  Sterimol/B4: 13.2728  Sterimol/L: 15.0033 
 
 Surface and Volume Properties
  Accessible surface: 649.963  Positive charged surface: 429.817  Negative charged surface: 220.147  Volume: 356.25
  Hydrophobic surface: 465.131  Hydrophilic surface: 184.832
 
 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:


MMs02047547
IFLAB-ZINC04359619