MMsINC Database Search


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MMsINC code: MMs00170292

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(OCC(=O)N2CCc3c(C2)cccc3)cc1

InChI:

InChI=1/C20H24N2O4S/c1-15(2)21-27(24,25)19-9-7-18(8-10-19)26-14-20(23)22-12-11-16-5-3-4-6-17(16)13-22/h3-10,15,21H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8703 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -3.94601	SlogP: 2.60337	Reactive groups: 0

Topological Properties
Globularity: 0.0581647	Sterimol/B1: 2.72656	Sterimol/B2: 3.6201	Sterimol/B3: 5.4626
Sterimol/B4: 6.80144	Sterimol/L: 18.3863

Surface and Volume Properties
Accessible surface: 648.84	Positive charged surface: 392.435	Negative charged surface: 256.405	Volume: 362.75
Hydrophobic surface: 487.928	Hydrophilic surface: 160.912

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.