MMsINC Database Search


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MMsINC code: MMs01366860

Type: Neutral
Formula: C₂₁H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OCC(=O)NCc1ccc(cc1)C)=O

InChI:

InChI=1/C21H24N2O5S/c1-16-4-6-17(7-5-16)14-22-20(24)15-28-21(25)18-8-10-19(11-9-18)29(26,27)23-12-2-3-13-23/h4-11H,2-3,12-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3116 kcal/mol

Physical Properties
Molecular Weight: 416.498 g/mol	logS: -4.64694	SlogP: 2.51912	Reactive groups: 0

Topological Properties
Globularity: 0.0338834	Sterimol/B1: 2.82227	Sterimol/B2: 4.48877	Sterimol/B3: 4.49549
Sterimol/B4: 5.12113	Sterimol/L: 22.7469

Surface and Volume Properties
Accessible surface: 728.641	Positive charged surface: 450.264	Negative charged surface: 278.377	Volume: 383.375
Hydrophobic surface: 573.38	Hydrophilic surface: 155.261

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.