MMsINC Database Search


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MMsINC code: MMs02749201

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(OCC(=O)NC2CCCC2)cc1

InChI:

InChI=1/C20H24N2O4S/c23-20(22-17-8-4-5-9-17)15-26-18-10-12-19(13-11-18)27(24,25)21-14-16-6-2-1-3-7-16/h1-3,6-7,10-13,17,21H,4-5,8-9,14-15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5017 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.16963	SlogP: 2.8691	Reactive groups: 0

Topological Properties
Globularity: 0.0418042	Sterimol/B1: 2.097	Sterimol/B2: 3.33379	Sterimol/B3: 4.45146
Sterimol/B4: 7.87709	Sterimol/L: 20.7607

Surface and Volume Properties
Accessible surface: 697.249	Positive charged surface: 418.69	Negative charged surface: 278.559	Volume: 364
Hydrophobic surface: 561.559	Hydrophilic surface: 135.69

Pharmacophoric Properties
Hydrogen bond donors: 2	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.