MMsINC Database Search


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MMsINC code: MMs02156495

Type: Neutral
Formula: C₁₇H₁₅F₃N₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ncc(cc1)C(F)(F)F)c1ccc(cc1)C#N

InChI:

InChI=1/C17H15F3N4O2S/c18-17(19,20)14-3-6-16(22-12-14)23-7-9-24(10-8-23)27(25,26)15-4-1-13(11-21)2-5-15/h1-6,12H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.348 kcal/mol

Physical Properties
Molecular Weight: 396.393 g/mol	logS: -3.62963	SlogP: 2.79448	Reactive groups: 0

Topological Properties
Globularity: 0.148585	Sterimol/B1: 2.47086	Sterimol/B2: 5.19169	Sterimol/B3: 5.2629
Sterimol/B4: 6.53784	Sterimol/L: 14.7566

Surface and Volume Properties
Accessible surface: 587.847	Positive charged surface: 296.55	Negative charged surface: 291.298	Volume: 324
Hydrophobic surface: 326.152	Hydrophilic surface: 261.695

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.