MMsINC Database Search


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MMsINC code: MMs00448478

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NC(C(OC)=O)C

InChI:

InChI=1/C16H22N2O5S/c1-12(16(20)23-2)17-15(19)13-6-8-14(9-7-13)24(21,22)18-10-4-3-5-11-18/h6-9,12H,3-5,10-11H2,1-2H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6084 kcal/mol

Physical Properties
Molecular Weight: 354.427 g/mol	logS: -2.9341	SlogP: 1.1525	Reactive groups: 0

Topological Properties
Globularity: 0.0469592	Sterimol/B1: 2.97343	Sterimol/B2: 3.86156	Sterimol/B3: 3.91288
Sterimol/B4: 6.02055	Sterimol/L: 18.5095

Surface and Volume Properties
Accessible surface: 599.412	Positive charged surface: 399.886	Negative charged surface: 199.526	Volume: 323.375
Hydrophobic surface: 454.9	Hydrophilic surface: 144.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.