MMsINC Database Search


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MMsINC code: MMs01542362

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1C(OC(C(=O)Nc1c(cc(cc1C)C)C)C)=O)C

InChI:

InChI=1/C20H24N2O5S/c1-12-10-13(2)18(14(3)11-12)21-19(23)15(4)27-20(24)16-8-6-7-9-17(16)22-28(5,25)26/h6-11,15,22H,1-5H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.128 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -4.72309	SlogP: 3.16736	Reactive groups: 0

Topological Properties
Globularity: 0.0522927	Sterimol/B1: 3.59357	Sterimol/B2: 3.68379	Sterimol/B3: 4.3404
Sterimol/B4: 5.90143	Sterimol/L: 18.9275

Surface and Volume Properties
Accessible surface: 677.234	Positive charged surface: 380.427	Negative charged surface: 296.806	Volume: 371.625
Hydrophobic surface: 531.878	Hydrophilic surface: 145.356

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.