MMsINC Database Search


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MMsINC code: MMs02765418

Type: Neutral
Formula: C₂₁H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1occc1)c1ccccc1)c1cc(ccc1OC)C

InChI:

InChI=1/C21H22N2O5S/c1-16-10-11-19(27-2)20(13-16)29(25,26)23(17-7-4-3-5-8-17)15-21(24)22-14-18-9-6-12-28-18/h3-13H,14-15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6846 kcal/mol

Physical Properties
Molecular Weight: 414.482 g/mol	logS: -5.33864	SlogP: 3.37472	Reactive groups: 0

Topological Properties
Globularity: 0.0930958	Sterimol/B1: 3.39932	Sterimol/B2: 5.13846	Sterimol/B3: 5.3017
Sterimol/B4: 7.4897	Sterimol/L: 18.1796

Surface and Volume Properties
Accessible surface: 683.129	Positive charged surface: 396.083	Negative charged surface: 287.046	Volume: 381.75
Hydrophobic surface: 583.82	Hydrophilic surface: 99.309

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.