MMsINC Database Search


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MMsINC code: MMs01598215

Type: Neutral
Formula: C₂₀H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(cc1)C(OCC(=O)NCc1occc1)=O

InChI:

InChI=1/C20H24N2O6S/c1-15-8-10-22(11-9-15)29(25,26)18-6-4-16(5-7-18)20(24)28-14-19(23)21-13-17-3-2-12-27-17/h2-7,12,15H,8-11,13-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9098 kcal/mol

Physical Properties
Molecular Weight: 420.486 g/mol	logS: -4.64158	SlogP: 2.4398	Reactive groups: 0

Topological Properties
Globularity: 0.0298673	Sterimol/B1: 2.59261	Sterimol/B2: 2.70405	Sterimol/B3: 5.38351
Sterimol/B4: 6.40064	Sterimol/L: 23.4299

Surface and Volume Properties
Accessible surface: 712.394	Positive charged surface: 430.388	Negative charged surface: 282.006	Volume: 380.125
Hydrophobic surface: 528.039	Hydrophilic surface: 184.355

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.