MMsINC Database Search


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MMsINC code: MMs03162487

Type: Ionized
Formula: C₉H₁₃N₂O₅S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(OCCNS(=O)(=O)C)cc1

InChI:

InChI=1/C9H13N2O5S2/c1-17(12,13)11-6-7-16-8-2-4-9(5-3-8)18(10,14)15/h2-5,11H,6-7H2,1H3,(H-,10,14,15)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8701 kcal/mol

Physical Properties
Molecular Weight: 293.344 g/mol	logS: -1.49472	SlogP: -0.4138	Reactive groups: 0

Topological Properties
Globularity: 0.0432909	Sterimol/B1: 2.77328	Sterimol/B2: 2.81249	Sterimol/B3: 4.38889
Sterimol/B4: 4.64555	Sterimol/L: 15.7771

Surface and Volume Properties
Accessible surface: 492.989	Positive charged surface: 232.546	Negative charged surface: 260.443	Volume: 235.25
Hydrophobic surface: 292.617	Hydrophilic surface: 200.372

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

MMs03162486
PUBCHEM-ZINC04715639