MMsINC Database Search


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MMsINC code: MMs01567446

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O₂S

SMILES:

S(C(C(=O)Nc1ccc(F)c(F)c1F)C)C1=Nc2c(cccc2)C(=O)N1C

InChI:

InChI=1/C18H14F3N3O2S/c1-9(16(25)22-13-8-7-11(19)14(20)15(13)21)27-18-23-12-6-4-3-5-10(12)17(26)24(18)2/h3-9H,1-2H3,(H,22,25)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4581 kcal/mol

Physical Properties
Molecular Weight: 393.389 g/mol	logS: -6.34188	SlogP: 3.9374	Reactive groups: 0

Topological Properties
Globularity: 0.0434088	Sterimol/B1: 2.27504	Sterimol/B2: 4.64427	Sterimol/B3: 5.1893
Sterimol/B4: 5.96608	Sterimol/L: 18.3097

Surface and Volume Properties
Accessible surface: 595.482	Positive charged surface: 315.198	Negative charged surface: 280.284	Volume: 325.25
Hydrophobic surface: 480.665	Hydrophilic surface: 114.817

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.