MMsINC Database Search


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MMsINC code: MMs02305788

Type: Neutral
Formula: C₁₀H₉NO₇S₂

SMILES:

S(O)(=O)(=O)c1ccc2c(c1N)c(O)ccc2S(O)(=O)=O

InChI:

InChI=1/C10H9NO7S2/c11-10-8(20(16,17)18)3-1-5-7(19(13,14)15)4-2-6(12)9(5)10/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9388 kcal/mol

Physical Properties
Molecular Weight: 319.314 g/mol	logS: -2.72183	SlogP: -0.5104	Reactive groups: 0

Topological Properties
Globularity: 0.0339368	Sterimol/B1: 2.75153	Sterimol/B2: 2.81152	Sterimol/B3: 3.18706
Sterimol/B4: 6.58324	Sterimol/L: 12.7471

Surface and Volume Properties
Accessible surface: 444.376	Positive charged surface: 195.968	Negative charged surface: 237.31	Volume: 223.75
Hydrophobic surface: 148.792	Hydrophilic surface: 295.584

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 7	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

MMs02305789
NCID-ZINC01669732