MMsINC Database Search


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MMsINC code: MMs01645454

Type: Neutral
Formula: C₂₀H₁₈FN₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)NCCc1ncccc1)c1ccc(F)cc1

InChI:

InChI=1/C20H18FN3O3S/c21-16-6-10-19(11-7-16)28(26,27)24-18-8-4-15(5-9-18)20(25)23-14-12-17-3-1-2-13-22-17/h1-11,13,24H,12,14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2034 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -4.21198	SlogP: 2.99397	Reactive groups: 0

Topological Properties
Globularity: 0.0593036	Sterimol/B1: 3.51537	Sterimol/B2: 4.03458	Sterimol/B3: 5.0731
Sterimol/B4: 5.92886	Sterimol/L: 19.1547

Surface and Volume Properties
Accessible surface: 652.708	Positive charged surface: 362.276	Negative charged surface: 290.432	Volume: 354.625
Hydrophobic surface: 524.297	Hydrophilic surface: 128.411

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.