MMsINC Database Search


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MMsINC code: MMs02950866

Type: Neutral
Formula: C₂₁H₁₈FNO₄S

SMILES:

S(=O)(=O)(NCCOc1ccc(cc1)C(=O)c1ccccc1)c1ccc(F)cc1

InChI:

InChI=1/C21H18FNO4S/c22-18-8-12-20(13-9-18)28(25,26)23-14-15-27-19-10-6-17(7-11-19)21(24)16-4-2-1-3-5-16/h1-13,23H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9851 kcal/mol

Physical Properties
Molecular Weight: 399.442 g/mol	logS: -5.43537	SlogP: 3.414	Reactive groups: 0

Topological Properties
Globularity: 0.039999	Sterimol/B1: 2.61304	Sterimol/B2: 3.69116	Sterimol/B3: 5.01711
Sterimol/B4: 6.2456	Sterimol/L: 20.094

Surface and Volume Properties
Accessible surface: 655.283	Positive charged surface: 335.489	Negative charged surface: 319.793	Volume: 353.375
Hydrophobic surface: 535.233	Hydrophilic surface: 120.05

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.