MMsINC Database Search


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MMsINC code: MMs01251327

Type: Neutral
Formula: C₈H₈N₂O₄S

SMILES:

S(O)(=O)(=O)c1[nH]c2c(n1)cc(OC)cc2

InChI:

InChI=1/C8H8N2O4S/c1-14-5-2-3-6-7(4-5)10-8(9-6)15(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.54 kcal/mol

Physical Properties
Molecular Weight: 228.228 g/mol	logS: -2.50677	SlogP: 0.2525	Reactive groups: 0

Topological Properties
Globularity: 0.0204792	Sterimol/B1: 2.47289	Sterimol/B2: 3.35178	Sterimol/B3: 3.40577
Sterimol/B4: 4.50906	Sterimol/L: 13.6593

Surface and Volume Properties
Accessible surface: 405.309	Positive charged surface: 224.322	Negative charged surface: 180.987	Volume: 177.625
Hydrophobic surface: 220.411	Hydrophilic surface: 184.898

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs01251328
ENAMINE-ZINC02475958