MMsINC Database Search


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MMsINC code: MMs00318956

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(ccc1)C(OC)=O)c1ccccc1

InChI:

InChI=1/C20H22N2O5S/c1-27-20(24)16-6-5-7-17(14-16)21-19(23)15-10-12-22(13-11-15)28(25,26)18-8-3-2-4-9-18/h2-9,14-15H,10-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6607 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -3.98546	SlogP: 2.5126	Reactive groups: 0

Topological Properties
Globularity: 0.0431963	Sterimol/B1: 2.16769	Sterimol/B2: 3.45197	Sterimol/B3: 4.41123
Sterimol/B4: 7.5576	Sterimol/L: 21.0117

Surface and Volume Properties
Accessible surface: 658.187	Positive charged surface: 416.688	Negative charged surface: 241.499	Volume: 364.75
Hydrophobic surface: 531.917	Hydrophilic surface: 126.27

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.