MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00264138

Type: Neutral
Formula: C₁₄H₁₈N₂O₅S₂

SMILES:

S(S(O)(=O)=O)CCC(=O)NCCc1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C14H18N2O5S2/c1-21-11-2-3-13-12(8-11)10(9-16-13)4-6-15-14(17)5-7-22-23(18,19)20/h2-3,8-9,16H,4-7H2,1H3,(H,15,17)(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1573 kcal/mol

Physical Properties
Molecular Weight: 358.439 g/mol	logS: -2.93903	SlogP: 1.19557	Reactive groups: 0

Topological Properties
Globularity: 0.0371295	Sterimol/B1: 2.54994	Sterimol/B2: 3.2842	Sterimol/B3: 3.38692
Sterimol/B4: 8.88999	Sterimol/L: 17.3495

Surface and Volume Properties
Accessible surface: 605.267	Positive charged surface: 359.297	Negative charged surface: 240.411	Volume: 303.625
Hydrophobic surface: 339.626	Hydrophilic surface: 265.641

Pharmacophoric Properties
Hydrogen bond donors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00264139
ASINEX-ZINC02132907