MMsINC Database Search


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MMsINC code: MMs01683224

Type: Neutral
Formula: C₁₈H₂₀FN₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(F)ccc1C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H20FN3O4S/c1-12-4-5-14(19)10-17(12)21-18(24)11-22(3)27(25,26)16-8-6-15(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)=84.3545 kcal/mol

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

Topological Properties
Globularity: 0.0735633	Sterimol/B1: 3.65319	Sterimol/B2: 3.98697	Sterimol/B3: 5.15851
Sterimol/B4: 7.49486	Sterimol/L: 16.233

Surface and Volume Properties
Accessible surface: 609.649	Positive charged surface: 362.001	Negative charged surface: 247.648	Volume: 345
Hydrophobic surface: 478.324	Hydrophilic surface: 131.325

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.