MMsINC Database Search


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MMsINC code: MMs00168170

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C17H26N2O4S/c1-17(2,3)18-16(20)13-9-11-19(12-10-13)24(21,22)15-7-5-14(23-4)6-8-15/h5-8,13H,9-12H2,1-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3205 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -2.81188	SlogP: 2.0106	Reactive groups: 0

Topological Properties
Globularity: 0.134531	Sterimol/B1: 2.75104	Sterimol/B2: 4.99852	Sterimol/B3: 5.47029
Sterimol/B4: 6.0953	Sterimol/L: 14.9917

Surface and Volume Properties
Accessible surface: 597.475	Positive charged surface: 411.731	Negative charged surface: 185.744	Volume: 337.125
Hydrophobic surface: 453.906	Hydrophilic surface: 143.569

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.