MMsINC Database Search


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MMsINC code: MMs02058922

Type: Neutral
Formula: C₁₂H₁₅NO₄S₄

SMILES:

s1cccc1C(S(=O)(=O)c1sccc1)CNS(=O)(=O)CC

InChI:

InChI=1/C12H15NO4S4/c1-2-20(14,15)13-9-11(10-5-3-7-18-10)21(16,17)12-6-4-8-19-12/h3-8,11,13H,2,9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8296 kcal/mol

Physical Properties
Molecular Weight: 365.519 g/mol	logS: -3.20082	SlogP: 2.3594	Reactive groups: 0

Topological Properties
Globularity: 0.0765631	Sterimol/B1: 3.62792	Sterimol/B2: 3.75199	Sterimol/B3: 4.98393
Sterimol/B4: 5.21819	Sterimol/L: 15.2087

Surface and Volume Properties
Accessible surface: 533.322	Positive charged surface: 242.575	Negative charged surface: 290.747	Volume: 293
Hydrophobic surface: 394.746	Hydrophilic surface: 138.576

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.