MMsINC Database Search


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MMsINC code: MMs02750274

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(Cc1ccccc1)CC(=O)N1CCN(CC1)c1ccccc1OC

InChI:

InChI=1/C20H24N2O4S/c1-26-19-10-6-5-9-18(19)21-11-13-22(14-12-21)20(23)16-27(24,25)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.789 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -3.45716	SlogP: 2.2252	Reactive groups: 0

Topological Properties
Globularity: 0.0407183	Sterimol/B1: 2.56892	Sterimol/B2: 2.57076	Sterimol/B3: 4.94999
Sterimol/B4: 7.24818	Sterimol/L: 20.173

Surface and Volume Properties
Accessible surface: 663.721	Positive charged surface: 449.142	Negative charged surface: 214.58	Volume: 362.125
Hydrophobic surface: 570.551	Hydrophilic surface: 93.17

Pharmacophoric Properties
Hydrogen bond donors: 0	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.