MMsINC Database Search


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MMsINC code: MMs02039721

Type: Neutral
Formula: C₁₈H₁₅F₂N₃OS

SMILES:

S(CCNC(=O)c1ccc(F)cc1)c1[nH]c(cn1)-c1ccc(F)cc1

InChI:

InChI=1/C18H15F2N3OS/c19-14-5-1-12(2-6-14)16-11-22-18(23-16)25-10-9-21-17(24)13-3-7-15(20)8-4-13/h1-8,11H,9-10H2,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6129 kcal/mol

Physical Properties
Molecular Weight: 359.4 g/mol	logS: -6.53785	SlogP: 3.877	Reactive groups: 0

Topological Properties
Globularity: 0.00251713	Sterimol/B1: 2.37477	Sterimol/B2: 2.37654	Sterimol/B3: 3.07919
Sterimol/B4: 5.64252	Sterimol/L: 21.5378

Surface and Volume Properties
Accessible surface: 616.532	Positive charged surface: 328.849	Negative charged surface: 287.682	Volume: 320.125
Hydrophobic surface: 493.958	Hydrophilic surface: 122.574

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.