MMsINC Database Search


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

MMsINC code: MMs00444352

Type: Ionized
Formula: C₁₆H₁₅N₂O₅S₂-

SMILES:

s1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C16H16N2O5S2/c19-15(17-12-5-3-4-11(8-12)16(20)21)14-9-13(10-24-14)25(22,23)18-6-1-2-7-18/h3-5,8-10H,1-2,6-7H2,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3949 kcal/mol

Physical Properties
Molecular Weight: 379.437 g/mol	logS: -3.85733	SlogP: 1.1484	Reactive groups: 0

Topological Properties
Globularity: 0.0678162	Sterimol/B1: 3.22388	Sterimol/B2: 3.26397	Sterimol/B3: 5.67117
Sterimol/B4: 6.24506	Sterimol/L: 17.1093

Surface and Volume Properties
Accessible surface: 582.317	Positive charged surface: 278.006	Negative charged surface: 304.311	Volume: 316.375
Hydrophobic surface: 389.843	Hydrophilic surface: 192.474

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:

MMs00444351
ASINEX-ZINC06680570