MMsINC Database Search


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MMsINC code: MMs03031685

Type: Neutral
Formula: C₈H₁₂N₂O₅S₂

SMILES:

S(=O)(=O)(N)c1ccc(NC(S(O)(=O)=O)C)cc1

InChI:

InChI=1/C8H12N2O5S2/c1-6(17(13,14)15)10-7-2-4-8(5-3-7)16(9,11)12/h2-6,10H,1H3,(H2,9,11,12)(H,13,14,15)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0863 kcal/mol

Physical Properties
Molecular Weight: 280.325 g/mol	logS: -1.63644	SlogP: -0.586	Reactive groups: 0

Topological Properties
Globularity: 0.0930353	Sterimol/B1: 2.24554	Sterimol/B2: 3.02793	Sterimol/B3: 4.72099
Sterimol/B4: 4.73604	Sterimol/L: 13.2992

Surface and Volume Properties
Accessible surface: 456.08	Positive charged surface: 226.169	Negative charged surface: 229.91	Volume: 211
Hydrophobic surface: 178.293	Hydrophilic surface: 277.787

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03031686
PUBCHEM-ZINC03642175