MMsINC Database Search


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MMsINC code: MMs01682834

Type: Neutral
Formula: C₂₁H₂₃FN₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)c1c2c([nH]c1C)cccc2)c1ccccc1F

InChI:

InChI=1/C21H22FN3O3S/c1-15-21(16-6-2-4-8-18(16)23-15)19(26)14-24-10-12-25(13-11-24)29(27,28)20-9-5-3-7-17(20)22/h2-9,23H,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7719 kcal/mol

Physical Properties
Molecular Weight: 416.497 g/mol	logS: -4.3183	SlogP: 1.38752	Reactive groups: 0

Topological Properties
Globularity: 0.102676	Sterimol/B1: 2.93738	Sterimol/B2: 3.20519	Sterimol/B3: 5.55821
Sterimol/B4: 7.28255	Sterimol/L: 17.1309

Surface and Volume Properties
Accessible surface: 642.196	Positive charged surface: 373.302	Negative charged surface: 262.988	Volume: 380.875
Hydrophobic surface: 515.004	Hydrophilic surface: 127.192

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

MMs01682835
ENAMINE-ZINC06600635