MMsINC Database Search


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MMsINC code: MMs02317264

Type: Neutral
Formula: C₁₀H₉NO₆S₂

SMILES:

S(O)(=O)(=O)c1c2c(ccc(N)c2)c(S(O)(=O)=O)cc1

InChI:

InChI=1/C10H9NO6S2/c11-6-1-2-7-8(5-6)10(19(15,16)17)4-3-9(7)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)=48.6335 kcal/mol

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

Topological Properties
Globularity: 0.0380885	Sterimol/B1: 2.64953	Sterimol/B2: 3.28938	Sterimol/B3: 3.40205
Sterimol/B4: 7.9321	Sterimol/L: 11.6485

Surface and Volume Properties
Accessible surface: 440.229	Positive charged surface: 183.885	Negative charged surface: 245.273	Volume: 219.375
Hydrophobic surface: 155.902	Hydrophilic surface: 284.327

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

MMs02317265
NCID-ZINC01683642