MMsINC Database Search


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MMsINC code: MMs00234820

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1c(cccc1C)CC

InChI:

InChI=1/C20H24N2O4S/c1-3-16-6-4-5-15(2)19(16)21-20(23)17-7-9-18(10-8-17)27(24,25)22-11-13-26-14-12-22/h4-10H,3,11-14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.189 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.39607	SlogP: 2.83059	Reactive groups: 0

Topological Properties
Globularity: 0.0662381	Sterimol/B1: 2.36806	Sterimol/B2: 2.89195	Sterimol/B3: 4.58272
Sterimol/B4: 7.4983	Sterimol/L: 18.1313

Surface and Volume Properties
Accessible surface: 636.785	Positive charged surface: 400.752	Negative charged surface: 236.033	Volume: 362.625
Hydrophobic surface: 525.947	Hydrophilic surface: 110.838

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.