MMsINC Database Search


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MMsINC code: MMs00255788

Type: Neutral
Formula: C₈H₁₁N₂O₄S+

SMILES:

S(O)(=O)(=O)CC[n+]1cc(ccc1)C(=O)N

InChI:

InChI=1/C8H10N2O4S/c9-8(11)7-2-1-3-10(6-7)4-5-15(12,13)14/h1-3,6H,4-5H2,(H2-,9,11,12,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0164 kcal/mol

Physical Properties
Molecular Weight: 231.252 g/mol	logS: -0.26903	SlogP: -1.3385	Reactive groups: 0

Topological Properties
Globularity: 0.0532074	Sterimol/B1: 2.50488	Sterimol/B2: 2.93753	Sterimol/B3: 3.14027
Sterimol/B4: 6.30926	Sterimol/L: 13.2468

Surface and Volume Properties
Accessible surface: 405.16	Positive charged surface: 235.378	Negative charged surface: 169.782	Volume: 189.375
Hydrophobic surface: 152.262	Hydrophilic surface: 252.898

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

MMs00255789
ASINEX-ZINC01695849