MMsINC Database Search


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MMsINC code: MMs03451077

Type: Neutral
Formula: C₁₄H₉F₃N₂OS

SMILES:

S(=O)(c1cccc(N)c1C#N)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C14H9F3N2OS/c15-14(16,17)9-3-1-4-10(7-9)21(20)13-6-2-5-12(19)11(13)8-18/h1-7H,19H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1119 kcal/mol

Physical Properties
Molecular Weight: 310.299 g/mol	logS: -4.62727	SlogP: 3.63748	Reactive groups: 0

Topological Properties
Globularity: 0.132669	Sterimol/B1: 2.46823	Sterimol/B2: 2.47911	Sterimol/B3: 4.94114
Sterimol/B4: 6.55711	Sterimol/L: 12.1741

Surface and Volume Properties
Accessible surface: 464.305	Positive charged surface: 203.258	Negative charged surface: 261.047	Volume: 250
Hydrophobic surface: 230.714	Hydrophilic surface: 233.591

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