MMsINC Database Search


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MMsINC code: MMs03545009

Type: Neutral
Formula: C₁₆H₁₃NO₆S₂

SMILES:

S(Oc1cc(S(O)(=O)=O)cc2c1ccc(N)c2)(=O)(=O)c1ccccc1

InChI:

InChI=1/C16H13NO6S2/c17-12-6-7-15-11(8-12)9-14(24(18,19)20)10-16(15)23-25(21,22)13-4-2-1-3-5-13/h1-10H,17H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5045 kcal/mol

Physical Properties
Molecular Weight: 379.413 g/mol	logS: -5.13104	SlogP: 1.8707	Reactive groups: 0

Topological Properties
Globularity: 0.10461	Sterimol/B1: 2.95811	Sterimol/B2: 4.19921	Sterimol/B3: 5.53955
Sterimol/B4: 6.37445	Sterimol/L: 14.4481

Surface and Volume Properties
Accessible surface: 526.37	Positive charged surface: 238.389	Negative charged surface: 280.899	Volume: 298.25
Hydrophobic surface: 276.511	Hydrophilic surface: 249.859

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03545010
PUBCHEM-ZINC06116125