MMsINC Database Search


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MMsINC code: MMs02763284

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NCC(C)C)c1cc(C)c(OCC(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C20H26N2O4S/c1-15(2)12-22-27(24,25)18-9-10-19(16(3)11-18)26-14-20(23)21-13-17-7-5-4-6-8-17/h4-11,15,22H,12-14H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7181 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.10493	SlogP: 2.89092	Reactive groups: 0

Topological Properties
Globularity: 0.0542962	Sterimol/B1: 2.36498	Sterimol/B2: 2.4435	Sterimol/B3: 5.96146
Sterimol/B4: 9.13407	Sterimol/L: 19.1864

Surface and Volume Properties
Accessible surface: 705.938	Positive charged surface: 430.138	Negative charged surface: 275.799	Volume: 372.875
Hydrophobic surface: 532.783	Hydrophilic surface: 173.155

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.