MMsINC Database Search


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MMsINC code: MMs00900650

Type: Neutral
Formula: C₂₀H₂₁FN₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccccc1C(OC)=O)c1ccc(F)cc1

InChI:

InChI=1/C20H21FN2O5S/c1-28-20(25)17-4-2-3-5-18(17)22-19(24)14-10-12-23(13-11-14)29(26,27)16-8-6-15(21)7-9-16/h2-9,14H,10-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1509 kcal/mol

Physical Properties
Molecular Weight: 420.461 g/mol	logS: -4.28044	SlogP: 2.6517	Reactive groups: 0

Topological Properties
Globularity: 0.185505	Sterimol/B1: 2.22811	Sterimol/B2: 3.952	Sterimol/B3: 6.40115
Sterimol/B4: 8.51294	Sterimol/L: 15.0947

Surface and Volume Properties
Accessible surface: 644.813	Positive charged surface: 395.262	Negative charged surface: 249.551	Volume: 365.5
Hydrophobic surface: 534.821	Hydrophilic surface: 109.992

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.