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MMsINC code: MMs01582800

Type: Ionized
Formula: C₁₈H₁₉FN₃O₃S₂-

SMILES:

S(CCCOc1ccc(F)cc1)c1nc2cc(S(=O)([O-])=[NH])ccc2n1CC

InChI:

InChI=1/C18H19FN3O3S2/c1-2-22-17-9-8-15(27(20,23)24)12-16(17)21-18(22)26-11-3-10-25-14-6-4-13(19)5-7-14/h4-9,12H,2-3,10-11H2,1H3,(H-,20,23,24)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.663 kcal/mol

Physical Properties
Molecular Weight: 408.498 g/mol	logS: -6.24141	SlogP: 3.9945	Reactive groups: 0

Topological Properties
Globularity: 0.0171962	Sterimol/B1: 2.16208	Sterimol/B2: 2.52484	Sterimol/B3: 3.97485
Sterimol/B4: 9.88743	Sterimol/L: 19.6591

Surface and Volume Properties
Accessible surface: 675.969	Positive charged surface: 361.914	Negative charged surface: 314.055	Volume: 354.5
Hydrophobic surface: 497.377	Hydrophilic surface: 178.592

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01582797
ENAMINE-ZINC05071545