MMsINC Database Search


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MMsINC code: MMs01497726

Type: Neutral
Formula: C₂₂H₂₃FN₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1ccccc1F)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H22FN3O3S/c23-20-7-3-4-8-21(20)24-22(27)16-25-11-13-26(14-12-25)30(28,29)19-10-9-17-5-1-2-6-18(17)15-19/h1-10,15H,11-14,16H2,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8113 kcal/mol

Physical Properties
Molecular Weight: 428.508 g/mol	logS: -5.49007	SlogP: 1.5068	Reactive groups: 0

Topological Properties
Globularity: 0.237302	Sterimol/B1: 2.39952	Sterimol/B2: 4.14013	Sterimol/B3: 4.30333
Sterimol/B4: 7.56433	Sterimol/L: 13.87

Surface and Volume Properties
Accessible surface: 574.006	Positive charged surface: 361.051	Negative charged surface: 207.479	Volume: 391.875
Hydrophobic surface: 455.168	Hydrophilic surface: 118.838

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01497727
ENAMINE-ZINC03539011