MMsINC Database Search


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MMsINC code: MMs02368146

Type: Neutral
Formula: C₁₄H₁₂N₂O₆S

SMILES:

S(=O)(=O)(c1cc(ccc1N)C(O)=O)c1cc(ccc1N)C(O)=O

InChI:

InChI=1/C14H12N2O6S/c15-9-3-1-7(13(17)18)5-11(9)23(21,22)12-6-8(14(19)20)2-4-10(12)16/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)=85.6618 kcal/mol

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

Topological Properties
Globularity: 0.101716	Sterimol/B1: 2.13035	Sterimol/B2: 3.17957	Sterimol/B3: 5.18981
Sterimol/B4: 5.65781	Sterimol/L: 15.8616

Surface and Volume Properties
Accessible surface: 506.792	Positive charged surface: 263.35	Negative charged surface: 243.442	Volume: 271.625
Hydrophobic surface: 190.013	Hydrophilic surface: 316.779

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

MMs02368147
NCID-ZINC01762595