MMsINC Database Search


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MMsINC code: MMs01621548

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C20H24N2O3S/c23-20(21-14-13-17-7-3-1-4-8-17)18-9-11-19(12-10-18)26(24,25)22-15-5-2-6-16-22/h1,3-4,7-12H,2,5-6,13-16H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2147 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.02809	SlogP: 2.83367	Reactive groups: 0

Topological Properties
Globularity: 0.0420502	Sterimol/B1: 3.00928	Sterimol/B2: 3.71168	Sterimol/B3: 4.85532
Sterimol/B4: 4.85948	Sterimol/L: 20.9191

Surface and Volume Properties
Accessible surface: 654.7	Positive charged surface: 403.088	Negative charged surface: 251.612	Volume: 356
Hydrophobic surface: 556.163	Hydrophilic surface: 98.537

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.