MMsINC Database Search


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MMsINC code: MMs00204984

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CC1)c1ccc(OCC)cc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7479 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.69876	SlogP: 2.86762	Reactive groups: 0

Topological Properties
Globularity: 0.0935492	Sterimol/B1: 3.63149	Sterimol/B2: 3.74728	Sterimol/B3: 4.55825
Sterimol/B4: 11.1858	Sterimol/L: 16.387

Surface and Volume Properties
Accessible surface: 679.745	Positive charged surface: 422.359	Negative charged surface: 257.386	Volume: 369.75
Hydrophobic surface: 518.676	Hydrophilic surface: 161.069

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.