MMsINC Database Search


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MMsINC code: MMs02308341

Type: Neutral
Formula: C₁₄H₁₂N₂O₆S

SMILES:

S(=O)(=O)(c1cc(C(O)=O)c(N)cc1)c1cc(C(O)=O)c(N)cc1

InChI:

InChI=1/C14H12N2O6S/c15-11-3-1-7(5-9(11)13(17)18)23(21,22)8-2-4-12(16)10(6-8)14(19)20/h1-6H,15-16H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.995 kcal/mol

Physical Properties
Molecular Weight: 336.324 g/mol	logS: -2.72999	SlogP: 1.0802	Reactive groups: 0

Topological Properties
Globularity: 0.120679	Sterimol/B1: 2.84578	Sterimol/B2: 3.97147	Sterimol/B3: 3.99729
Sterimol/B4: 6.3213	Sterimol/L: 13.8232

Surface and Volume Properties
Accessible surface: 514.034	Positive charged surface: 283.749	Negative charged surface: 230.285	Volume: 270.25
Hydrophobic surface: 178.985	Hydrophilic surface: 335.049

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02308342
NCID-ZINC01672256