MMsINC Database Search


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MMsINC code: MMs03570978

Type: Neutral
Formula: C₁₆H₂₆N₂O₅S

SMILES:

S(=O)(=O)(NC(C(=O)NCCCOC(C)C)C)c1ccc(OC)cc1

InChI:

InChI=1/C16H26N2O5S/c1-12(2)23-11-5-10-17-16(19)13(3)18-24(20,21)15-8-6-14(22-4)7-9-15/h6-9,12-13,18H,5,10-11H2,1-4H3,(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8996 kcal/mol

Physical Properties
Molecular Weight: 358.459 g/mol	logS: -2.77185	SlogP: 1.2933	Reactive groups: 0

Topological Properties
Globularity: 0.0630306	Sterimol/B1: 3.42529	Sterimol/B2: 3.96626	Sterimol/B3: 4.67153
Sterimol/B4: 7.82842	Sterimol/L: 17.116

Surface and Volume Properties
Accessible surface: 661.132	Positive charged surface: 447.106	Negative charged surface: 214.026	Volume: 339.25
Hydrophobic surface: 467.558	Hydrophilic surface: 193.574

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.