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IBS-ZINC01152314

 MMsINC code: MMs01761704
Type: Ionized
Formula: C24H29FN3O5S+
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)/C(/O)=C\1/C(N(CCC[NH+](C)C)C(=O)C
/1=O)c1ccccc1F
InChI:   InChI=1/C24H28FN3O5S/c1-26(2)14-7-15-28-21(18-8-5-6-9-19(18)25)20(23(30)24(28)31)22(29)16-10-12-17(13-11-16)34(32,33)27(3)4/h5-6,8-13,21,29H,7,14-15H2,1-4H3/p+1/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.576 g/mol  logS: -4.14641  SlogP: 1.1278  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151381  Sterimol/B1: 2.90035  Sterimol/B2: 3.04066  Sterimol/B3: 7.67645
  Sterimol/B4: 7.89473  Sterimol/L: 18.5132 
 
 Surface and Volume Properties
  Accessible surface: 737.818  Positive charged surface: 524.571  Negative charged surface: 213.247  Volume: 455.625
  Hydrophobic surface: 501.052  Hydrophilic surface: 236.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01761697
IBS-ZINC01152314