MMsINC Database Search


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MMsINC code: MMs02317262

Type: Neutral
Formula: C₁₀H₉NO₆S₂

SMILES:

S(O)(=O)(=O)c1c2c(cc(S(O)(=O)=O)cc2)c(N)cc1

InChI:

InChI=1/C10H9NO6S2/c11-9-3-4-10(19(15,16)17)7-2-1-6(5-8(7)9)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5761 kcal/mol

Physical Properties
Molecular Weight: 303.315 g/mol	logS: -3.08378	SlogP: -0.216	Reactive groups: 0

Topological Properties
Globularity: 0.0350805	Sterimol/B1: 2.56702	Sterimol/B2: 2.68249	Sterimol/B3: 3.47775
Sterimol/B4: 7.13915	Sterimol/L: 13.0287

Surface and Volume Properties
Accessible surface: 442.18	Positive charged surface: 175.61	Negative charged surface: 255.498	Volume: 220.125
Hydrophobic surface: 159.001	Hydrophilic surface: 283.179

Pharmacophoric Properties
Hydrogen bond donors: 7	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

MMs02317263
NCID-ZINC01683640