MMsINC Database Search


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MMsINC code: MMs00080774

Type: Ionized
Formula: C₁₅H₁₉N₂O₅S-

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)CCC(=O)[O-])cc1

InChI:

InChI=1/C15H20N2O5S/c18-14(8-9-15(19)20)16-12-4-6-13(7-5-12)23(21,22)17-10-2-1-3-11-17/h4-7H,1-3,8-11H2,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.37663 kcal/mol

Physical Properties
Molecular Weight: 339.392 g/mol	logS: -2.27481	SlogP: 0.3298	Reactive groups: 0

Topological Properties
Globularity: 0.0846397	Sterimol/B1: 3.41434	Sterimol/B2: 4.43362	Sterimol/B3: 4.60746
Sterimol/B4: 5.39054	Sterimol/L: 17.6587

Surface and Volume Properties
Accessible surface: 569.372	Positive charged surface: 341.706	Negative charged surface: 227.666	Volume: 300.375
Hydrophobic surface: 363.605	Hydrophilic surface: 205.767

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00080773
ASINEX-ZINC00134130