MMsINC Database Search


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MMsINC code: MMs02741319

Type: Neutral
Formula: C₂₁H₁₈F₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1cc(ccc1)C(F)(F)F)c1ccccc1

InChI:

InChI=1/C21H18F3N3O3S/c22-21(23,24)16-7-6-9-18(13-16)27(31(29,30)19-10-2-1-3-11-19)15-20(28)26-14-17-8-4-5-12-25-17/h1-13H,14-15H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.301 kcal/mol

Physical Properties
Molecular Weight: 449.453 g/mol	logS: -5.0141	SlogP: 4.19	Reactive groups: 0

Topological Properties
Globularity: 0.0644687	Sterimol/B1: 2.29686	Sterimol/B2: 2.73735	Sterimol/B3: 5.2499
Sterimol/B4: 10.8878	Sterimol/L: 17.3792

Surface and Volume Properties
Accessible surface: 674.852	Positive charged surface: 322.551	Negative charged surface: 352.3	Volume: 375.625
Hydrophobic surface: 471.224	Hydrophilic surface: 203.628

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.