MMsINC Database Search


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MMsINC code: MMs01706133

Type: Neutral
Formula: C₂₀H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(CCC(=O)N(CC(=O)NCc1ccc(F)cc1)CC)c1ccccc1

InChI:

InChI=1/C20H23FN2O4S/c1-2-23(15-19(24)22-14-16-8-10-17(21)11-9-16)20(25)12-13-28(26,27)18-6-4-3-5-7-18/h3-11H,2,12-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6543 kcal/mol

Physical Properties
Molecular Weight: 406.478 g/mol	logS: -4.03673	SlogP: 2.4208	Reactive groups: 0

Topological Properties
Globularity: 0.0398019	Sterimol/B1: 2.4413	Sterimol/B2: 3.13494	Sterimol/B3: 4.3984
Sterimol/B4: 9.1891	Sterimol/L: 20.4808

Surface and Volume Properties
Accessible surface: 704.328	Positive charged surface: 387.769	Negative charged surface: 316.559	Volume: 372.75
Hydrophobic surface: 549.122	Hydrophilic surface: 155.206

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.