MMsINC Database Search


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MMsINC code: MMs03801788

Type: Ionized
Formula: C₁₃H₁₀N₂O₅S₂-2

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)c2ccccc2S(=O)[O-])cc1

InChI:

InChI=1/C13H12N2O5S2/c14-22(19,20)10-7-5-9(6-8-10)15-13(16)11-3-1-2-4-12(11)21(17)18/h1-8H,(H4,14,15,16,17,18,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9311 kcal/mol

Physical Properties
Molecular Weight: 338.364 g/mol	logS: -3.87694	SlogP: 1.1485	Reactive groups: 0

Topological Properties
Globularity: 0.0376514	Sterimol/B1: 2.58545	Sterimol/B2: 2.6439	Sterimol/B3: 3.87428
Sterimol/B4: 6.38898	Sterimol/L: 16.1144

Surface and Volume Properties
Accessible surface: 510.785	Positive charged surface: 208.114	Negative charged surface: 302.67	Volume: 267.75
Hydrophobic surface: 322.89	Hydrophilic surface: 187.895

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 5	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

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Parent related molecule:

MMs03801787
PUBCHEM-ZINC06567821