MMsINC Database Search


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MMsINC code: MMs02773863

Type: Neutral
Formula: C₁₈H₁₉F₃N₂O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccc(cc1)C(F)(F)F)C)c1ccc(OC)cc1)C

InChI:

InChI=1/C18H19F3N2O4S/c1-12(17(24)22-14-6-4-13(5-7-14)18(19,20)21)23(28(3,25)26)15-8-10-16(27-2)11-9-15/h4-12H,1-3H3,(H,22,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.76 kcal/mol

Physical Properties
Molecular Weight: 416.42 g/mol	logS: -4.72901	SlogP: 3.8187	Reactive groups: 0

Topological Properties
Globularity: 0.158624	Sterimol/B1: 2.21195	Sterimol/B2: 4.71221	Sterimol/B3: 6.74397
Sterimol/B4: 7.42862	Sterimol/L: 15.621

Surface and Volume Properties
Accessible surface: 624.672	Positive charged surface: 312.195	Negative charged surface: 312.476	Volume: 345.75
Hydrophobic surface: 414.826	Hydrophilic surface: 209.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.