MMsINC Database Search


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MMsINC code: MMs01990810

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CCCC(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C16H22N2O5S/c1-13-5-7-14(8-6-13)24(22,23)18-11-9-17(10-12-18)15(19)3-2-4-16(20)21/h5-8H,2-4,9-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2976 kcal/mol

Physical Properties
Molecular Weight: 354.427 g/mol	logS: -1.94923	SlogP: 1.08282	Reactive groups: 0

Topological Properties
Globularity: 0.0699491	Sterimol/B1: 2.48778	Sterimol/B2: 2.68144	Sterimol/B3: 5.12867
Sterimol/B4: 6.97131	Sterimol/L: 19.2769

Surface and Volume Properties
Accessible surface: 601.078	Positive charged surface: 384.321	Negative charged surface: 216.756	Volume: 321.625
Hydrophobic surface: 418.154	Hydrophilic surface: 182.924

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01990811
IFLAB-ZINC02457738