MMsINC Database Search


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MMsINC code: MMs01643047

Type: Neutral
Formula: C₁₇H₁₁F₃N₂OS

SMILES:

S(C(F)F)c1ccc(NC(=O)\C(=C\c2cc(F)ccc2)\C#N)cc1

InChI:

InChI=1/C17H11F3N2OS/c18-13-3-1-2-11(9-13)8-12(10-21)16(23)22-14-4-6-15(7-5-14)24-17(19)20/h1-9,17H,(H,22,23)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5511 kcal/mol

Physical Properties
Molecular Weight: 348.348 g/mol	logS: -5.6479	SlogP: 5.10598	Reactive groups: 0

Topological Properties
Globularity: 0.0131774	Sterimol/B1: 3.04943	Sterimol/B2: 3.24876	Sterimol/B3: 3.39396
Sterimol/B4: 5.084	Sterimol/L: 19.0311

Surface and Volume Properties
Accessible surface: 562.949	Positive charged surface: 236.338	Negative charged surface: 326.611	Volume: 294.625
Hydrophobic surface: 359.376	Hydrophilic surface: 203.573

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.