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MMsINC code: MMs01724202

Type: Ionized
Formula: C₁₇H₁₉FN₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNCC(=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,(H3,19,21,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2386 kcal/mol

Physical Properties
Molecular Weight: 364.421 g/mol	logS: -3.6733	SlogP: 1.51217	Reactive groups: 0

Topological Properties
Globularity: 0.0354704	Sterimol/B1: 2.84143	Sterimol/B2: 3.6074	Sterimol/B3: 3.91302
Sterimol/B4: 7.24602	Sterimol/L: 18.6284

Surface and Volume Properties
Accessible surface: 645.094	Positive charged surface: 338.029	Negative charged surface: 307.065	Volume: 328.5
Hydrophobic surface: 474.003	Hydrophilic surface: 171.091

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs01724200
ENAMINE-ZINC07191756