MMsINC Database Search


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MMsINC code: MMs02170454

Type: Neutral
Formula: C₁₅H₈F₃NOS

SMILES:

s1cccc1\C=C(/C(=O)c1cc(ccc1)C(F)(F)F)\C#N

InChI:

InChI=1/C15H8F3NOS/c16-15(17,18)12-4-1-3-10(7-12)14(20)11(9-19)8-13-5-2-6-21-13/h1-8H/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.136 kcal/mol

Physical Properties
Molecular Weight: 307.295 g/mol	logS: -5.21369	SlogP: 4.86828	Reactive groups: 1

Topological Properties
Globularity: 0.0170607	Sterimol/B1: 2.12718	Sterimol/B2: 2.54294	Sterimol/B3: 3.27518
Sterimol/B4: 5.81614	Sterimol/L: 15.7841

Surface and Volume Properties
Accessible surface: 481.86	Positive charged surface: 163.138	Negative charged surface: 318.721	Volume: 251.375
Hydrophobic surface: 303.203	Hydrophilic surface: 178.657

Pharmacophoric Properties
Hydrogen bond donors: 0	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.