MMsINC Database Search


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MMsINC code: MMs03177453

Type: Neutral
Formula: C₁₁H₁₅NO₄S₂

SMILES:

S(=O)(=O)(NC1CCS(=O)(=O)C1)c1ccc(cc1)C

InChI:

InChI=1/C11H15NO4S2/c1-9-2-4-11(5-3-9)18(15,16)12-10-6-7-17(13,14)8-10/h2-5,10,12H,6-8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6347 kcal/mol

Physical Properties
Molecular Weight: 289.376 g/mol	logS: -2.15856	SlogP: 0.46042	Reactive groups: 0

Topological Properties
Globularity: 0.121106	Sterimol/B1: 3.27988	Sterimol/B2: 3.33965	Sterimol/B3: 3.91601
Sterimol/B4: 6.71083	Sterimol/L: 13.2415

Surface and Volume Properties
Accessible surface: 470.263	Positive charged surface: 236.855	Negative charged surface: 233.407	Volume: 240.625
Hydrophobic surface: 312.662	Hydrophilic surface: 157.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.