MMsINC Database Search


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MMsINC code: MMs03313975

Type: Neutral
Formula: C₉H₁₂NO₄S₂+

SMILES:

S(=O)(=O)([n+]1ccccc1)C1CCS(=O)(=O)C1

InChI:

InChI=1/C9H12NO4S2/c11-15(12)7-4-9(8-15)16(13,14)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2/q+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6869 kcal/mol

Physical Properties
Molecular Weight: 262.33 g/mol	logS: -0.68123	SlogP: -0.6609	Reactive groups: 0

Topological Properties
Globularity: 0.135482	Sterimol/B1: 3.16819	Sterimol/B2: 3.4863	Sterimol/B3: 4.63694
Sterimol/B4: 4.77602	Sterimol/L: 12.3445

Surface and Volume Properties
Accessible surface: 414.814	Positive charged surface: 213.05	Negative charged surface: 201.764	Volume: 207.5
Hydrophobic surface: 263.642	Hydrophilic surface: 151.172

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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: no related molecules available.