MMsINC Database Search


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MMsINC code: MMs01989407

Type: Neutral
Formula: C₁₅H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)N(CC(O)=O)C

InChI:

InChI=1/C15H20N2O5S/c1-16(11-14(18)19)15(20)12-5-7-13(8-6-12)23(21,22)17-9-3-2-4-10-17/h5-8H,2-4,9-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6803 kcal/mol

Physical Properties
Molecular Weight: 340.4 g/mol	logS: -2.08857	SlogP: 1.0178	Reactive groups: 0

Topological Properties
Globularity: 0.0513949	Sterimol/B1: 2.36867	Sterimol/B2: 3.57361	Sterimol/B3: 4.11656
Sterimol/B4: 5.45372	Sterimol/L: 17.97

Surface and Volume Properties
Accessible surface: 554.369	Positive charged surface: 361.441	Negative charged surface: 192.927	Volume: 301.125
Hydrophobic surface: 370.838	Hydrophilic surface: 183.531

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

MMs01989408
IFLAB-ZINC02456003