MMsINC Database Search


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MMsINC code: MMs01542390

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1C(OCC(=O)Nc1ccc(cc1)CCCC)=O)C

InChI:

InChI=1/C20H24N2O5S/c1-3-4-7-15-10-12-16(13-11-15)21-19(23)14-27-20(24)17-8-5-6-9-18(17)22-28(2,25)26/h5-6,8-13,22H,3-4,7,14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5408 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -5.6206	SlogP: 3.19617	Reactive groups: 0

Topological Properties
Globularity: 0.0223782	Sterimol/B1: 2.33067	Sterimol/B2: 4.49045	Sterimol/B3: 4.84565
Sterimol/B4: 5.04155	Sterimol/L: 22.5563

Surface and Volume Properties
Accessible surface: 702.684	Positive charged surface: 424.458	Negative charged surface: 278.226	Volume: 375.25
Hydrophobic surface: 528.232	Hydrophilic surface: 174.452

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.