MMsINC Database Search


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MMsINC code: MMs02747541

Type: Neutral
Formula: C₁₈H₁₉F₃N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(OCC)cc1)c1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C18H19F3N2O4S/c1-3-27-16-9-7-14(8-10-16)22-17(24)12-23(28(2,25)26)15-6-4-5-13(11-15)18(19,20)21/h4-11H,3,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.539 kcal/mol

Physical Properties
Molecular Weight: 416.42 g/mol	logS: -4.72901	SlogP: 3.8203	Reactive groups: 0

Topological Properties
Globularity: 0.100698	Sterimol/B1: 3.7811	Sterimol/B2: 4.03025	Sterimol/B3: 4.95674
Sterimol/B4: 6.45703	Sterimol/L: 18.6848

Surface and Volume Properties
Accessible surface: 644.075	Positive charged surface: 322.17	Negative charged surface: 321.905	Volume: 348.875
Hydrophobic surface: 415.089	Hydrophilic surface: 228.986

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.