MMsINC Database Search


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MMsINC code: MMs01445433

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)COC(=O)c2cc(ccc2)C)cc1

InChI:

InChI=1/C20H22N2O5S/c1-15-5-4-6-16(13-15)20(24)27-14-19(23)21-17-7-9-18(10-8-17)28(25,26)22-11-2-3-12-22/h4-10,13H,2-3,11-12,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5094 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -4.7029	SlogP: 2.57502	Reactive groups: 0

Topological Properties
Globularity: 0.0306786	Sterimol/B1: 3.47319	Sterimol/B2: 4.41043	Sterimol/B3: 4.63062
Sterimol/B4: 5.00333	Sterimol/L: 22.0678

Surface and Volume Properties
Accessible surface: 687.079	Positive charged surface: 420.989	Negative charged surface: 266.09	Volume: 365.5
Hydrophobic surface: 544.331	Hydrophilic surface: 142.748

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.