MMsINC Database Search


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MMsINC code: MMs01725827

Type: Ionized
Formula: C₁₇H₁₃F₃N₃O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(-n2nc(cc2-c2ccc(cc2)C)C(F)(F)F)cc1

InChI:

InChI=1/C17H13F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H-,21,24,25)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1194 kcal/mol

Physical Properties
Molecular Weight: 380.37 g/mol	logS: -5.86836	SlogP: 4.14962	Reactive groups: 0

Topological Properties
Globularity: 0.085983	Sterimol/B1: 2.62597	Sterimol/B2: 3.36207	Sterimol/B3: 3.67662
Sterimol/B4: 10.2716	Sterimol/L: 14.3854

Surface and Volume Properties
Accessible surface: 581.701	Positive charged surface: 224.675	Negative charged surface: 357.026	Volume: 312
Hydrophobic surface: 358.458	Hydrophilic surface: 223.243

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01725826
FDA-ZINC02570895