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MMsINC code: MMs00291862

Type: Ionized
Formula: C₁₃H₁₆NO₆S₂-

SMILES:

S(=O)(=O)(NC(CCSC)C(=O)[O-])c1cc2OCCOc2cc1

InChI:

InChI=1/C13H17NO6S2/c1-21-7-4-10(13(15)16)14-22(17,18)9-2-3-11-12(8-9)20-6-5-19-11/h2-3,8,10,14H,4-7H2,1H3,(H,15,16)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3189 kcal/mol

Physical Properties
Molecular Weight: 346.404 g/mol	logS: -2.9224	SlogP: -0.3923	Reactive groups: 0

Topological Properties
Globularity: 0.10171	Sterimol/B1: 2.99186	Sterimol/B2: 3.93715	Sterimol/B3: 5.46471
Sterimol/B4: 5.72228	Sterimol/L: 16.7453

Surface and Volume Properties
Accessible surface: 544.344	Positive charged surface: 302.106	Negative charged surface: 242.238	Volume: 288.25
Hydrophobic surface: 343.899	Hydrophilic surface: 200.445

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00291861
ASINEX-ZINC03884843