MMsINC Database Search


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

MMsINC code: MMs03185922

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H18N2O5S2/c20-16(18-13-6-4-12(5-7-13)17(21)22)15-10-14(11-25-15)26(23,24)19-8-2-1-3-9-19/h4-7,10-11H,1-3,8-9H2,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5239 kcal/mol

Physical Properties
Molecular Weight: 394.472 g/mol	logS: -3.79865	SlogP: 2.8732	Reactive groups: 0

Topological Properties
Globularity: 0.0266802	Sterimol/B1: 3.04954	Sterimol/B2: 3.10675	Sterimol/B3: 4.49236
Sterimol/B4: 6.2674	Sterimol/L: 19.9806

Surface and Volume Properties
Accessible surface: 614.491	Positive charged surface: 337.974	Negative charged surface: 276.517	Volume: 333.25
Hydrophobic surface: 424.773	Hydrophilic surface: 189.718

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03185923
PUBCHEM-ZINC04953510