MMsINC Database Search


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MMsINC code: MMs00574619

Type: Neutral
Formula: C₁₂H₁₈N₂O₅S₂

SMILES:

S(=O)(=O)(NC1CC1)c1ccc(OCCNS(=O)(=O)C)cc1

InChI:

InChI=1/C12H18N2O5S2/c1-20(15,16)13-8-9-19-11-4-6-12(7-5-11)21(17,18)14-10-2-3-10/h4-7,10,13-14H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5549 kcal/mol

Physical Properties
Molecular Weight: 334.417 g/mol	logS: -1.63408	SlogP: 0.0553	Reactive groups: 0

Topological Properties
Globularity: 0.0595805	Sterimol/B1: 2.43894	Sterimol/B2: 3.81911	Sterimol/B3: 5.06248
Sterimol/B4: 5.11907	Sterimol/L: 17.7042

Surface and Volume Properties
Accessible surface: 575.436	Positive charged surface: 320.538	Negative charged surface: 254.899	Volume: 285
Hydrophobic surface: 353.911	Hydrophilic surface: 221.525

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.