MMsINC Database Search


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MMsINC code: MMs00610474

Type: Neutral
Formula: C₉H₉F₃N₂S

SMILES:

S=C(Nc1cc(ccc1)C(F)(F)F)NC

InChI:

InChI=1/C9H9F3N2S/c1-13-8(15)14-7-4-2-3-6(5-7)9(10,11)12/h2-5H,1H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4193 kcal/mol

Physical Properties
Molecular Weight: 234.245 g/mol	logS: -3.70138	SlogP: 2.9331	Reactive groups: 0

Topological Properties
Globularity: 0.0454428	Sterimol/B1: 2.80275	Sterimol/B2: 3.0436	Sterimol/B3: 3.3578
Sterimol/B4: 4.61729	Sterimol/L: 13.2371

Surface and Volume Properties
Accessible surface: 404.933	Positive charged surface: 200.196	Negative charged surface: 204.737	Volume: 188.625
Hydrophobic surface: 204.408	Hydrophilic surface: 200.525

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.