MMsINC Database Search


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MMsINC code: MMs02589708

Type: Neutral
Formula: C₁₁H₁₂N₂O₅S₂

SMILES:

S(=O)(=O)(N)c1c2c(cc(S(=O)(=O)N)cc2)ccc1OC

InChI:

InChI=1/C11H12N2O5S2/c1-18-10-5-2-7-6-8(19(12,14)15)3-4-9(7)11(10)20(13,16)17/h2-6H,1H3,(H2,12,14,15)(H2,13,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2139 kcal/mol

Physical Properties
Molecular Weight: 316.358 g/mol	logS: -3.76636	SlogP: 0.1432	Reactive groups: 0

Topological Properties
Globularity: 0.0623785	Sterimol/B1: 3.0578	Sterimol/B2: 3.13302	Sterimol/B3: 3.27162
Sterimol/B4: 6.58426	Sterimol/L: 14.1838

Surface and Volume Properties
Accessible surface: 477.349	Positive charged surface: 262.118	Negative charged surface: 205.275	Volume: 244
Hydrophobic surface: 226.576	Hydrophilic surface: 250.773

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02589709
OTAVA-ZINC05234710