MMsINC Database Search


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MMsINC code: MMs01269027

Type: Neutral
Formula: C₁₈H₁₂F₃N₃OS

SMILES:

S(C(C#N)C)C1=Nc2c(cccc2)C(=O)N1c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C18H12F3N3OS/c1-11(10-22)26-17-23-15-8-3-2-7-14(15)16(25)24(17)13-6-4-5-12(9-13)18(19,20)21/h2-9,11H,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0817 kcal/mol

Physical Properties
Molecular Weight: 375.374 g/mol	logS: -6.71829	SlogP: 5.31008	Reactive groups: 0

Topological Properties
Globularity: 0.13673	Sterimol/B1: 2.23346	Sterimol/B2: 3.58275	Sterimol/B3: 4.8003
Sterimol/B4: 9.93175	Sterimol/L: 14.7954

Surface and Volume Properties
Accessible surface: 579.529	Positive charged surface: 257.684	Negative charged surface: 321.845	Volume: 313.25
Hydrophobic surface: 345.856	Hydrophilic surface: 233.673

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.