MMsINC Database Search


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MMsINC code: MMs00521001

Type: Neutral
Formula: C₂₀H₁₇F₃N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)CCc1ncccc1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C20H17F3N2O2S/c21-20(22,23)16-6-4-9-19(14-16)28(26,27)25-18-8-3-5-15(13-18)10-11-17-7-1-2-12-24-17/h1-9,12-14,25H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6329 kcal/mol

Physical Properties
Molecular Weight: 406.428 g/mol	logS: -4.86245	SlogP: 4.99784	Reactive groups: 0

Topological Properties
Globularity: 0.138381	Sterimol/B1: 4.14979	Sterimol/B2: 4.40565	Sterimol/B3: 5.05231
Sterimol/B4: 5.14795	Sterimol/L: 15.9246

Surface and Volume Properties
Accessible surface: 630.769	Positive charged surface: 312.799	Negative charged surface: 317.97	Volume: 345.75
Hydrophobic surface: 448.001	Hydrophilic surface: 182.768

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.