MMsINC Database Search


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MMsINC code: MMs00257742

Type: Ionized
Formula: C₁₃H₁₇N₂O₅S₂-

SMILES:

S(=O)(=O)(NC(CCSC)C(=O)[O-])c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C13H18N2O5S2/c1-9(16)14-10-3-5-11(6-4-10)22(19,20)15-12(13(17)18)7-8-21-2/h3-6,12,15H,7-8H2,1-2H3,(H,14,16)(H,17,18)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4177 kcal/mol

Physical Properties
Molecular Weight: 345.42 g/mol	logS: -2.88225	SlogP: -0.2051	Reactive groups: 0

Topological Properties
Globularity: 0.080726	Sterimol/B1: 3.15918	Sterimol/B2: 4.27091	Sterimol/B3: 4.5832
Sterimol/B4: 5.0596	Sterimol/L: 18.5332

Surface and Volume Properties
Accessible surface: 567.016	Positive charged surface: 281.92	Negative charged surface: 285.096	Volume: 294.5
Hydrophobic surface: 337.073	Hydrophilic surface: 229.943

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00257741
ASINEX-ZINC01797611