MMsINC Database Search


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MMsINC code: MMs02039724

Type: Neutral
Formula: C₁₈H₁₅F₂N₃OS

SMILES:

S(CCNC(=O)c1ccccc1F)c1[nH]c(cn1)-c1ccc(F)cc1

InChI:

InChI=1/C18H15F2N3OS/c19-13-7-5-12(6-8-13)16-11-22-18(23-16)25-10-9-21-17(24)14-3-1-2-4-15(14)20/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)=52.514 kcal/mol

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

Topological Properties
Globularity: 0.00252242	Sterimol/B1: 2.37138	Sterimol/B2: 2.37904	Sterimol/B3: 2.55051
Sterimol/B4: 6.19329	Sterimol/L: 21.5453

Surface and Volume Properties
Accessible surface: 612.708	Positive charged surface: 327.907	Negative charged surface: 284.801	Volume: 321.75
Hydrophobic surface: 493.842	Hydrophilic surface: 118.866

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.