MMsINC Database Search


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MMsINC code: MMs00212778

Type: Neutral
Formula: C₁₅H₁₄F₃N₃O₃S

SMILES:

S(CC(=O)N1CCOCC1)c1nc(cc(n1)C(F)(F)F)-c1occc1

InChI:

InChI=1/C15H14F3N3O3S/c16-15(17,18)12-8-10(11-2-1-5-24-11)19-14(20-12)25-9-13(22)21-3-6-23-7-4-21/h1-2,5,8H,3-4,6-7,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1834 kcal/mol

Physical Properties
Molecular Weight: 373.355 g/mol	logS: -5.44104	SlogP: 3.0178	Reactive groups: 0

Topological Properties
Globularity: 0.0209377	Sterimol/B1: 2.43898	Sterimol/B2: 2.91023	Sterimol/B3: 3.16727
Sterimol/B4: 7.2579	Sterimol/L: 18.2286

Surface and Volume Properties
Accessible surface: 583.156	Positive charged surface: 311.802	Negative charged surface: 271.354	Volume: 302
Hydrophobic surface: 366.914	Hydrophilic surface: 216.242

Pharmacophoric Properties
Hydrogen bond donors: 0	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.