MMsINC Database Search


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MMsINC code: MMs01267982

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S

SMILES:

S(=O)(=O)(NCC(OCC(=O)NC1CCCC1)=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4707 kcal/mol

Physical Properties
Molecular Weight: 354.427 g/mol	logS: -3.23344	SlogP: 0.87532	Reactive groups: 1

Topological Properties
Globularity: 0.039561	Sterimol/B1: 2.33473	Sterimol/B2: 3.10711	Sterimol/B3: 4.15044
Sterimol/B4: 7.89537	Sterimol/L: 19.5513

Surface and Volume Properties
Accessible surface: 634.8	Positive charged surface: 396.992	Negative charged surface: 237.808	Volume: 321.375
Hydrophobic surface: 463.683	Hydrophilic surface: 171.117

Pharmacophoric Properties
Hydrogen bond donors: 2	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.