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MMsINC code: MMs01605016

Type: Neutral
Formula: C₂₁H₂₃FN₃O₃S+

SMILES:

S(CC(=O)c1cc(n(CCC(OC)=O)c1C)C)c1[nH+]ccn1-c1cc(F)ccc1

InChI:

InChI=1/C21H22FN3O3S/c1-14-11-18(15(2)24(14)9-7-20(27)28-3)19(26)13-29-21-23-8-10-25(21)17-6-4-5-16(22)12-17/h4-6,8,10-12H,7,9,13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2912 kcal/mol

Physical Properties
Molecular Weight: 416.497 g/mol	logS: -4.95405	SlogP: 3.65334	Reactive groups: 1

Topological Properties
Globularity: 0.0292824	Sterimol/B1: 2.53917	Sterimol/B2: 3.08452	Sterimol/B3: 4.49485
Sterimol/B4: 7.94217	Sterimol/L: 20.9347

Surface and Volume Properties
Accessible surface: 701.504	Positive charged surface: 459.69	Negative charged surface: 241.814	Volume: 390.25
Hydrophobic surface: 520.466	Hydrophilic surface: 181.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs01605017
ENAMINE-ZINC05264030