MMsINC Database Search


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MMsINC code: MMs00205011

Type: Neutral
Formula: C₂₂H₂₀F₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1cc(ccc1)C(F)(F)F)c1ccc(cc1)C

InChI:

InChI=1/C22H20F3N3O3S/c1-16-8-10-20(11-9-16)32(30,31)28(19-7-4-5-17(13-19)22(23,24)25)15-21(29)27-14-18-6-2-3-12-26-18/h2-13H,14-15H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.127 kcal/mol

Physical Properties
Molecular Weight: 463.48 g/mol	logS: -5.48802	SlogP: 4.49842	Reactive groups: 0

Topological Properties
Globularity: 0.0690989	Sterimol/B1: 2.29255	Sterimol/B2: 2.35591	Sterimol/B3: 5.65178
Sterimol/B4: 10.9001	Sterimol/L: 17.7884

Surface and Volume Properties
Accessible surface: 706.799	Positive charged surface: 351.21	Negative charged surface: 355.589	Volume: 394.5
Hydrophobic surface: 503.903	Hydrophilic surface: 202.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.