MMsINC Database Search


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MMsINC code: MMs00444942

Type: Ionized
Formula: C₁₃H₁₁N₂O₅S₂-

SMILES:

s1cc(S(=O)(=O)NC(C(=O)[O-])c2ccccc2)cc1C(=O)N

InChI:

InChI=1/C13H12N2O5S2/c14-12(16)10-6-9(7-21-10)22(19,20)15-11(13(17)18)8-4-2-1-3-5-8/h1-7,11,15H,(H2,14,16)(H,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3204 kcal/mol

Physical Properties
Molecular Weight: 339.372 g/mol	logS: -3.30584	SlogP: -0.288	Reactive groups: 0

Topological Properties
Globularity: 0.0923439	Sterimol/B1: 3.24722	Sterimol/B2: 3.46912	Sterimol/B3: 4.61956
Sterimol/B4: 5.47916	Sterimol/L: 15.8111

Surface and Volume Properties
Accessible surface: 513.764	Positive charged surface: 213.113	Negative charged surface: 300.651	Volume: 274.5
Hydrophobic surface: 273.555	Hydrophilic surface: 240.209

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

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Parent related molecule:

MMs00444941
ASINEX-ZINC06681477