MMsINC Database Search


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MMsINC code: MMs01653741

Type: Neutral
Formula: C₂₂H₂₃NO₄S

SMILES:

s1c2CCCCc2cc1C(OCC(=O)c1cc(n(Cc2occc2)c1C)C)=O

InChI:

InChI=1/C22H23NO4S/c1-14-10-18(15(2)23(14)12-17-7-5-9-26-17)19(24)13-27-22(25)21-11-16-6-3-4-8-20(16)28-21/h5,7,9-11H,3-4,6,8,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1581 kcal/mol

Physical Properties
Molecular Weight: 397.495 g/mol	logS: -5.24482	SlogP: 4.99258	Reactive groups: 0

Topological Properties
Globularity: 0.0329443	Sterimol/B1: 2.44125	Sterimol/B2: 3.67981	Sterimol/B3: 4.62017
Sterimol/B4: 7.13704	Sterimol/L: 20.7329

Surface and Volume Properties
Accessible surface: 680.551	Positive charged surface: 409.01	Negative charged surface: 271.542	Volume: 377.25
Hydrophobic surface: 588.911	Hydrophilic surface: 91.64

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.