MMsINC Database Search


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MMsINC code: MMs01699043

Type: Neutral
Formula: C₁₇H₁₄F₂N₂O₂S

SMILES:

s1c2c(nc1CN(C(=O)c1cc(OC(F)F)ccc1)C)cccc2

InChI:

InChI=1/C17H14F2N2O2S/c1-21(10-15-20-13-7-2-3-8-14(13)24-15)16(22)11-5-4-6-12(9-11)23-17(18)19/h2-9,17H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8821 kcal/mol

Physical Properties
Molecular Weight: 348.373 g/mol	logS: -3.8441	SlogP: 4.8562	Reactive groups: 0

Topological Properties
Globularity: 0.0691618	Sterimol/B1: 2.4133	Sterimol/B2: 3.01635	Sterimol/B3: 4.57461
Sterimol/B4: 7.53331	Sterimol/L: 16.1715

Surface and Volume Properties
Accessible surface: 556.761	Positive charged surface: 303.345	Negative charged surface: 253.417	Volume: 299.875
Hydrophobic surface: 416.886	Hydrophilic surface: 139.875

Pharmacophoric Properties
Hydrogen bond donors: 0	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.