MMsINC Database Search


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MMsINC code: MMs00156482

Type: Neutral
Formula: C₁₉H₁₇F₃N₂OS

SMILES:

S1c2c(N(c3c1cccc3)C(=O)CN1CCCC1)cc(cc2)C(F)(F)F

InChI:

InChI=1/C19H17F3N2OS/c20-19(21,22)13-7-8-17-15(11-13)24(14-5-1-2-6-16(14)26-17)18(25)12-23-9-3-4-10-23/h1-2,5-8,11H,3-4,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=199.573 kcal/mol

Physical Properties
Molecular Weight: 378.418 g/mol	logS: -5.41571	SlogP: 5.242	Reactive groups: 0

Topological Properties
Globularity: 0.0679848	Sterimol/B1: 2.43159	Sterimol/B2: 3.47337	Sterimol/B3: 4.38045
Sterimol/B4: 9.24128	Sterimol/L: 14.3058

Surface and Volume Properties
Accessible surface: 575.164	Positive charged surface: 300.668	Negative charged surface: 274.496	Volume: 320.625
Hydrophobic surface: 418.188	Hydrophilic surface: 156.976

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00156483
ASINEX-ZINC00752212