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MMsINC code: MMs01379472

Type: Ionized
Formula: C₁₅H₁₃F₃N₃O₅S₂-

SMILES:

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

InChI:

InChI=1/C15H14F3N3O5S2/c16-15(17,18)9-20-28(25,26)13-3-1-2-10(8-13)14(22)21-11-4-6-12(7-5-11)27(19,23)24/h1-8,20H,9H2,(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)=50.7954 kcal/mol

Physical Properties
Molecular Weight: 436.411 g/mol	logS: -4.52684	SlogP: 2.171	Reactive groups: 0

Topological Properties
Globularity: 0.0772673	Sterimol/B1: 2.18434	Sterimol/B2: 2.62715	Sterimol/B3: 5.80563
Sterimol/B4: 7.20568	Sterimol/L: 19.1842

Surface and Volume Properties
Accessible surface: 627.837	Positive charged surface: 226.397	Negative charged surface: 401.44	Volume: 328.625
Hydrophobic surface: 293.509	Hydrophilic surface: 334.328

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01379471
ENAMINE-ZINC03335458