MMsINC Database Search


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MMsINC code: MMs00444941

Type: Neutral
Formula: C₁₃H₁₂N₂O₅S₂

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)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0628 kcal/mol

Physical Properties
Molecular Weight: 340.38 g/mol	logS: -3.04539	SlogP: 1.0467	Reactive groups: 0

Topological Properties
Globularity: 0.107303	Sterimol/B1: 2.74033	Sterimol/B2: 4.10729	Sterimol/B3: 4.44353
Sterimol/B4: 5.24369	Sterimol/L: 16.0055

Surface and Volume Properties
Accessible surface: 521.941	Positive charged surface: 237.316	Negative charged surface: 284.625	Volume: 273.125
Hydrophobic surface: 271.81	Hydrophilic surface: 250.131

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00444942
ASINEX-ZINC06681477