MMsINC Database Search


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MMsINC code: MMs02135187

Type: Neutral
Formula: C₁₃H₁₀F₃NS

SMILES:

S(Cc1ccc(cc1)C(F)(F)F)c1ncccc1

InChI:

InChI=1/C13H10F3NS/c14-13(15,16)11-6-4-10(5-7-11)9-18-12-3-1-2-8-17-12/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1842 kcal/mol

Physical Properties
Molecular Weight: 269.29 g/mol	logS: -4.28385	SlogP: 4.9706	Reactive groups: 0

Topological Properties
Globularity: 0.0647966	Sterimol/B1: 2.92848	Sterimol/B2: 3.56042	Sterimol/B3: 3.69128
Sterimol/B4: 4.80636	Sterimol/L: 15.5651

Surface and Volume Properties
Accessible surface: 473.205	Positive charged surface: 219.822	Negative charged surface: 253.383	Volume: 230
Hydrophobic surface: 324.724	Hydrophilic surface: 148.481

Pharmacophoric Properties
Hydrogen bond donors: 0	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.