MMsINC Database Search


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MMsINC code: MMs02711422

Type: Neutral
Formula: C₁₇H₁₂F₄N₂O₂S

SMILES:

S(=O)(=O)(C)c1ccc(-n2nc(cc2-c2ccc(F)cc2)C(F)(F)F)cc1

InChI:

InChI=1/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.307 kcal/mol

Physical Properties
Molecular Weight: 384.353 g/mol	logS: -5.57911	SlogP: 4.4122	Reactive groups: 0

Topological Properties
Globularity: 0.0638322	Sterimol/B1: 2.46082	Sterimol/B2: 4.38854	Sterimol/B3: 5.50876
Sterimol/B4: 6.71347	Sterimol/L: 14.9097

Surface and Volume Properties
Accessible surface: 556.435	Positive charged surface: 199.636	Negative charged surface: 356.799	Volume: 302.75
Hydrophobic surface: 362.768	Hydrophilic surface: 193.667

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.