MMsINC Database Search


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MMsINC code: MMs00177343

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCC)c1cc(C)c(OC)cc1

InChI:

InChI=1/C16H24N2O4S/c1-4-17-16(19)13-7-9-18(10-8-13)23(20,21)14-5-6-15(22-3)12(2)11-14/h5-6,11,13H,4,7-10H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7137 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.31793	SlogP: 1.54042	Reactive groups: 0

Topological Properties
Globularity: 0.0510798	Sterimol/B1: 2.59875	Sterimol/B2: 2.80122	Sterimol/B3: 5.29749
Sterimol/B4: 5.63104	Sterimol/L: 18.7994

Surface and Volume Properties
Accessible surface: 598.089	Positive charged surface: 427.168	Negative charged surface: 170.921	Volume: 320.875
Hydrophobic surface: 480.708	Hydrophilic surface: 117.381

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.