MMsINC Database Search


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MMsINC code: MMs00903367

Type: Neutral
Formula: C₂₀H₁₉FN₂O₅S

SMILES:

S(=O)(=O)(NCc1occc1)c1cc(C(=O)Nc2ccc(OCC)cc2)c(F)cc1

InChI:

InChI=1/C20H19FN2O5S/c1-2-27-15-7-5-14(6-8-15)23-20(24)18-12-17(9-10-19(18)21)29(25,26)22-13-16-4-3-11-28-16/h3-12,22H,2,13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0409 kcal/mol

Physical Properties
Molecular Weight: 418.445 g/mol	logS: -5.38489	SlogP: 3.8146	Reactive groups: 0

Topological Properties
Globularity: 0.0618779	Sterimol/B1: 3.26634	Sterimol/B2: 4.45233	Sterimol/B3: 5.12188
Sterimol/B4: 7.01461	Sterimol/L: 20.6427

Surface and Volume Properties
Accessible surface: 683.897	Positive charged surface: 361.679	Negative charged surface: 322.218	Volume: 361.5
Hydrophobic surface: 518.196	Hydrophilic surface: 165.701

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.