MMsINC Database Search


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MMsINC code: MMs02734619

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O₃S

SMILES:

S(=O)(=O)(NCC(=O)Nc1ccc(cc1)C(F)(F)F)c1c2ncccc2ccc1

InChI:

InChI=1/C18H14F3N3O3S/c19-18(20,21)13-6-8-14(9-7-13)24-16(25)11-23-28(26,27)15-5-1-3-12-4-2-10-22-17(12)15/h1-10,23H,11H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9525 kcal/mol

Physical Properties
Molecular Weight: 409.388 g/mol	logS: -4.86438	SlogP: 3.4821	Reactive groups: 0

Topological Properties
Globularity: 0.0444914	Sterimol/B1: 2.11777	Sterimol/B2: 4.51966	Sterimol/B3: 5.40334
Sterimol/B4: 6.32494	Sterimol/L: 17.3947

Surface and Volume Properties
Accessible surface: 599.572	Positive charged surface: 263.192	Negative charged surface: 331.087	Volume: 326.375
Hydrophobic surface: 367.737	Hydrophilic surface: 231.835

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.