MMsINC Database Search


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MMsINC code: MMs01589405

Type: Neutral
Formula: C₁₅H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NC(C)(C)C)CC)c1ccc(OC)cc1

InChI:

InChI=1/C15H24N2O4S/c1-6-17(11-14(18)16-15(2,3)4)22(19,20)13-9-7-12(21-5)8-10-13/h7-10H,6,11H2,1-5H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2055 kcal/mol

Physical Properties
Molecular Weight: 328.433 g/mol	logS: -2.83023	SlogP: 1.6205	Reactive groups: 0

Topological Properties
Globularity: 0.065998	Sterimol/B1: 2.55846	Sterimol/B2: 2.61214	Sterimol/B3: 5.27031
Sterimol/B4: 7.07162	Sterimol/L: 17.5504

Surface and Volume Properties
Accessible surface: 571.378	Positive charged surface: 383.529	Negative charged surface: 187.85	Volume: 311.375
Hydrophobic surface: 412.48	Hydrophilic surface: 158.898

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.