MMsINC Database Search


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MMsINC code: MMs03690825

Type: Neutral
Formula: C₁₇H₁₄F₃N₂OS+

SMILES:

Sc1[n+](cc([nH]1)-c1cc(OC)ccc1)-c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C17H13F3N2OS/c1-23-14-7-2-4-11(8-14)15-10-22(16(24)21-15)13-6-3-5-12(9-13)17(18,19)20/h2-10H,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4109 kcal/mol

Physical Properties
Molecular Weight: 351.372 g/mol	logS: -6.80441	SlogP: 4.586	Reactive groups: 0

Topological Properties
Globularity: 0.0316423	Sterimol/B1: 3.49015	Sterimol/B2: 3.87064	Sterimol/B3: 4.12482
Sterimol/B4: 5.08498	Sterimol/L: 17.8316

Surface and Volume Properties
Accessible surface: 565.015	Positive charged surface: 289.001	Negative charged surface: 276.014	Volume: 301.25
Hydrophobic surface: 358.558	Hydrophilic surface: 206.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.