MMsINC Database Search


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MMsINC code: MMs00425150

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1ccc(OC)cc1)CC

InChI:

InChI=1/C17H26N2O4S/c1-3-24(21,22)19-12-9-15(10-13-19)17(20)18-11-8-14-4-6-16(23-2)7-5-14/h4-7,15H,3,8-13H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.593 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -2.16297	SlogP: 1.41557	Reactive groups: 0

Topological Properties
Globularity: 0.0422522	Sterimol/B1: 2.47435	Sterimol/B2: 3.45874	Sterimol/B3: 3.9255
Sterimol/B4: 6.75212	Sterimol/L: 20.0051

Surface and Volume Properties
Accessible surface: 624.737	Positive charged surface: 434.773	Negative charged surface: 189.963	Volume: 339.25
Hydrophobic surface: 496.331	Hydrophilic surface: 128.406

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.