MMsINC Database Search


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MMsINC code: MMs02039668

Type: Neutral
Formula: C₁₈H₁₅F₂N₃OS

SMILES:

S(CCNC(=O)c1c(F)cccc1F)c1[nH]c(cn1)-c1ccccc1

InChI:

InChI=1/C18H15F2N3OS/c19-13-7-4-8-14(20)16(13)17(24)21-9-10-25-18-22-11-15(23-18)12-5-2-1-3-6-12/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)=48.8972 kcal/mol

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

Topological Properties
Globularity: 0.0237689	Sterimol/B1: 3.58736	Sterimol/B2: 3.877	Sterimol/B3: 3.88039
Sterimol/B4: 4.7284	Sterimol/L: 20.8686

Surface and Volume Properties
Accessible surface: 626.031	Positive charged surface: 331.899	Negative charged surface: 294.132	Volume: 320.5
Hydrophobic surface: 501.203	Hydrophilic surface: 124.828

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.