MMsINC Database Search


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MMsINC code: MMs03228497

Type: Neutral
Formula: C₉H₁₂N₂O₅S₂

SMILES:

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

InChI:

InChI=1/C9H12N2O5S2/c1-7(12)10-18(15,16)9-5-3-8(4-6-9)11-17(2,13)14/h3-6,11H,1-2H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.4682 kcal/mol

Physical Properties
Molecular Weight: 292.336 g/mol	logS: -1.6554	SlogP: -0.1171	Reactive groups: 0

Topological Properties
Globularity: 0.112603	Sterimol/B1: 2.45494	Sterimol/B2: 2.50729	Sterimol/B3: 5.05322
Sterimol/B4: 5.55804	Sterimol/L: 14.2852

Surface and Volume Properties
Accessible surface: 467.458	Positive charged surface: 232.397	Negative charged surface: 235.062	Volume: 228.25
Hydrophobic surface: 263.4	Hydrophilic surface: 204.058

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: no related molecules available.