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MMsINC code: MMs01394132

Type: Neutral
Formula: C₁₇H₂₁FN₃O₃S+

SMILES:

S(=O)(=O)(Nc1ccc(F)cc1)c1cc(ccc1)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C17H20FN3O3S/c1-21(2)11-10-19-17(22)13-4-3-5-16(12-13)25(23,24)20-15-8-6-14(18)7-9-15/h3-9,12,20H,10-11H2,1-2H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.217 kcal/mol

Physical Properties
Molecular Weight: 366.437 g/mol	logS: -3.36133	SlogP: 0.5008	Reactive groups: 0

Topological Properties
Globularity: 0.118789	Sterimol/B1: 3.1406	Sterimol/B2: 4.60191	Sterimol/B3: 5.5966
Sterimol/B4: 6.20224	Sterimol/L: 15.2777

Surface and Volume Properties
Accessible surface: 604.248	Positive charged surface: 395.33	Negative charged surface: 208.917	Volume: 334.375
Hydrophobic surface: 428.343	Hydrophilic surface: 175.905

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01394133
ENAMINE-ZINC03358094