MMsINC Database Search


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MMsINC code: MMs02711772

Type: Neutral
Formula: C₁₄H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CC1)C)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C14H20N2O5S/c1-16(9-14(17)15-10-4-5-10)22(18,19)11-6-7-12(20-2)13(8-11)21-3/h6-8,10H,4-5,9H2,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2868 kcal/mol

Physical Properties
Molecular Weight: 328.389 g/mol	logS: -2.12415	SlogP: 0.6029	Reactive groups: 0

Topological Properties
Globularity: 0.0454959	Sterimol/B1: 2.27442	Sterimol/B2: 2.34829	Sterimol/B3: 4.64333
Sterimol/B4: 7.47931	Sterimol/L: 16.6755

Surface and Volume Properties
Accessible surface: 578.37	Positive charged surface: 418.284	Negative charged surface: 160.086	Volume: 296.75
Hydrophobic surface: 424.389	Hydrophilic surface: 153.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.