MMsINC Database Search


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MMsINC code: MMs02049814

Type: Neutral
Formula: C₁₄H₂₀N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(N2S(=O)(=O)CCCC2)cc1

InChI:

InChI=1/C14H20N2O5S2/c17-22(18)12-2-1-7-16(22)13-3-5-14(6-4-13)23(19,20)15-8-10-21-11-9-15/h3-6H,1-2,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9813 kcal/mol

Physical Properties
Molecular Weight: 360.455 g/mol	logS: -2.05586	SlogP: 0.6375	Reactive groups: 0

Topological Properties
Globularity: 0.0862269	Sterimol/B1: 2.92142	Sterimol/B2: 3.09237	Sterimol/B3: 4.79563
Sterimol/B4: 4.93038	Sterimol/L: 15.2532

Surface and Volume Properties
Accessible surface: 544.897	Positive charged surface: 355.576	Negative charged surface: 189.321	Volume: 301.25
Hydrophobic surface: 421.341	Hydrophilic surface: 123.556

Pharmacophoric Properties
Hydrogen bond donors: 0	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.