MMsINC Database Search


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MMsINC code: MMs01635721

Type: Neutral
Formula: C₁₈H₂₀FN₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(F)c(cc1)C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H20FN3O4S/c1-12-4-5-15(10-17(12)19)21-18(24)11-22(3)27(25,26)16-8-6-14(7-9-16)20-13(2)23/h4-10H,11H2,1-3H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6955 kcal/mol

Physical Properties
Molecular Weight: 393.439 g/mol	logS: -3.95977	SlogP: 2.35172	Reactive groups: 0

Topological Properties
Globularity: 0.128352	Sterimol/B1: 2.26208	Sterimol/B2: 3.2647	Sterimol/B3: 4.50697
Sterimol/B4: 10.4648	Sterimol/L: 13.9391

Surface and Volume Properties
Accessible surface: 633.639	Positive charged surface: 381.863	Negative charged surface: 251.776	Volume: 346.375
Hydrophobic surface: 495.799	Hydrophilic surface: 137.84

Pharmacophoric Properties
Hydrogen bond donors: 2	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.