MMsINC Database Search


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MMsINC code: MMs01129571

Type: Neutral
Formula: C₁₇H₁₅F₂N₃OS

SMILES:

S(Cc1cccc(F)c1F)c1ncc(n1Cc1ccncc1)CO

InChI:

InChI=1/C17H15F2N3OS/c18-15-3-1-2-13(16(15)19)11-24-17-21-8-14(10-23)22(17)9-12-4-6-20-7-5-12/h1-8,23H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1074 kcal/mol

Physical Properties
Molecular Weight: 347.389 g/mol	logS: -4.29781	SlogP: 4.1884	Reactive groups: 0

Topological Properties
Globularity: 0.0702013	Sterimol/B1: 2.61749	Sterimol/B2: 4.2598	Sterimol/B3: 4.5146
Sterimol/B4: 6.32297	Sterimol/L: 15.4008

Surface and Volume Properties
Accessible surface: 570.497	Positive charged surface: 369.886	Negative charged surface: 200.611	Volume: 306.625
Hydrophobic surface: 448.108	Hydrophilic surface: 122.389

Pharmacophoric Properties
Hydrogen bond donors: 1	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.