MMsINC Database Search


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MMsINC code: MMs00529703

Type: Neutral
Formula: C₁₁H₁₈N₂O₅S₂

SMILES:

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

InChI:

InChI=1/C11H18N2O5S2/c1-3-12-20(16,17)11-6-4-10(5-7-11)18-9-8-13-19(2,14)15/h4-7,12-13H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.06299 kcal/mol

Physical Properties
Molecular Weight: 322.406 g/mol	logS: -1.40891	SlogP: -0.0872	Reactive groups: 0

Topological Properties
Globularity: 0.0561476	Sterimol/B1: 2.52797	Sterimol/B2: 2.5727	Sterimol/B3: 4.88466
Sterimol/B4: 6.10665	Sterimol/L: 17.6492

Surface and Volume Properties
Accessible surface: 556.184	Positive charged surface: 318.862	Negative charged surface: 237.323	Volume: 271.625
Hydrophobic surface: 356.422	Hydrophilic surface: 199.762

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.