MMsINC Database Search


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MMsINC code: MMs00283219

Type: Neutral
Formula: C₁₆H₂₄N₂O₅S

SMILES:

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

InChI:

InChI=1/C16H24N2O5S/c1-22-12-9-17-16(19)13-7-10-18(11-8-13)24(20,21)15-5-3-14(23-2)4-6-15/h3-6,13H,7-12H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5561 kcal/mol

Physical Properties
Molecular Weight: 356.443 g/mol	logS: -1.97289	SlogP: 0.8585	Reactive groups: 0

Topological Properties
Globularity: 0.142759	Sterimol/B1: 2.66586	Sterimol/B2: 4.13072	Sterimol/B3: 5.71505
Sterimol/B4: 7.00552	Sterimol/L: 16.0194

Surface and Volume Properties
Accessible surface: 611.71	Positive charged surface: 461.25	Negative charged surface: 150.46	Volume: 329.5
Hydrophobic surface: 499.716	Hydrophilic surface: 111.994

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.