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MMsINC code: MMs01724200

Type: Neutral
Formula: C₁₇H₂₁FN₃O₃S+

SMILES:

S(=O)(=O)(N)c1ccc(cc1)C[NH2+]CC(=O)NCCc1ccc(F)cc1

InChI:

InChI=1/C17H20FN3O3S/c18-15-5-1-13(2-6-15)9-10-21-17(22)12-20-11-14-3-7-16(8-4-14)25(19,23)24/h1-8,20H,9-12H2,(H,21,22)(H2,19,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.74 kcal/mol

Physical Properties
Molecular Weight: 366.437 g/mol	logS: -3.62452	SlogP: 0.16177	Reactive groups: 0

Topological Properties
Globularity: 0.040501	Sterimol/B1: 2.71141	Sterimol/B2: 3.61123	Sterimol/B3: 4.62024
Sterimol/B4: 4.87951	Sterimol/L: 21.5723

Surface and Volume Properties
Accessible surface: 650.151	Positive charged surface: 382.911	Negative charged surface: 267.24	Volume: 334.625
Hydrophobic surface: 435.912	Hydrophilic surface: 214.239

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

MMs01724202
ENAMINE-ZINC07191756