MMsINC Database Search


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MMsINC code: MMs00289571

Type: Neutral
Formula: C₁₄H₉NO₆S₂

SMILES:

S1c2cc(NS(=O)(=O)c3ccc(cc3)C(O)=O)ccc2OC1=O

InChI:

InChI=1/C14H9NO6S2/c16-13(17)8-1-4-10(5-2-8)23(19,20)15-9-3-6-11-12(7-9)22-14(18)21-11/h1-7,15H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.713 kcal/mol

Physical Properties
Molecular Weight: 351.359 g/mol	logS: -4.40451	SlogP: 2.7901	Reactive groups: 0

Topological Properties
Globularity: 0.158717	Sterimol/B1: 3.34106	Sterimol/B2: 4.67106	Sterimol/B3: 5.32666
Sterimol/B4: 5.71102	Sterimol/L: 13.7766

Surface and Volume Properties
Accessible surface: 512.408	Positive charged surface: 224.279	Negative charged surface: 288.129	Volume: 271.875
Hydrophobic surface: 215.05	Hydrophilic surface: 297.358

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00289572
ASINEX-ZINC03656740