MMsINC Database Search


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MMsINC code: MMs02760829

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccccc1C(OCC)=O)C)c1ccc(cc1)C)C

InChI:

InChI=1/C20H24N2O5S/c1-5-27-20(24)17-8-6-7-9-18(17)21-19(23)15(3)22(28(4,25)26)16-12-10-14(2)11-13-16/h6-13,15H,5H2,1-4H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.248 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -4.80494	SlogP: 2.96492	Reactive groups: 0

Topological Properties
Globularity: 0.189727	Sterimol/B1: 3.76279	Sterimol/B2: 4.27215	Sterimol/B3: 6.69912
Sterimol/B4: 7.17915	Sterimol/L: 17.4386

Surface and Volume Properties
Accessible surface: 663.452	Positive charged surface: 393.196	Negative charged surface: 270.256	Volume: 372.125
Hydrophobic surface: 523.768	Hydrophilic surface: 139.684

Pharmacophoric Properties
Hydrogen bond donors: 1	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.