MMsINC Database Search


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MMsINC code: MMs00880907

Type: Ionized
Formula: C₁₈H₁₄F₃N₂O₃S-

SMILES:

S(CC(=O)[O-])c1nc(cc(C(F)(F)F)c1C#N)-c1ccc(OCCC)cc1

InChI:

InChI=1/C18H15F3N2O3S/c1-2-7-26-12-5-3-11(4-6-12)15-8-14(18(19,20)21)13(9-22)17(23-15)27-10-16(24)25/h3-6,8H,2,7,10H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6 kcal/mol

Physical Properties
Molecular Weight: 395.381 g/mol	logS: -6.09771	SlogP: 3.58138	Reactive groups: 0

Topological Properties
Globularity: 0.0227274	Sterimol/B1: 3.05129	Sterimol/B2: 3.10751	Sterimol/B3: 5.67735
Sterimol/B4: 6.94721	Sterimol/L: 18.721

Surface and Volume Properties
Accessible surface: 633.146	Positive charged surface: 279.753	Negative charged surface: 348.184	Volume: 332.375
Hydrophobic surface: 314.885	Hydrophilic surface: 318.261

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00880906
CHEMDIV-ZINC02487318