MMsINC Database Search


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MMsINC code: MMs02155833

Type: Neutral
Formula: C₁₇H₁₈F₃N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C(F)(F)F)c1ccc(NC(=O)NC(C)C)cc1

InChI:

InChI=1/C17H18F3N3O3S/c1-11(2)21-16(24)22-12-7-9-13(10-8-12)27(25,26)23-15-6-4-3-5-14(15)17(18,19)20/h3-11,23H,1-2H3,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7752 kcal/mol

Physical Properties
Molecular Weight: 401.409 g/mol	logS: -4.801	SlogP: 4.3476	Reactive groups: 0

Topological Properties
Globularity: 0.102582	Sterimol/B1: 3.76039	Sterimol/B2: 4.01462	Sterimol/B3: 5.28037
Sterimol/B4: 6.72135	Sterimol/L: 16.1268

Surface and Volume Properties
Accessible surface: 611.821	Positive charged surface: 311.652	Negative charged surface: 300.169	Volume: 330.375
Hydrophobic surface: 351.055	Hydrophilic surface: 260.766

Pharmacophoric Properties
Hydrogen bond donors: 3	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.