MMsINC Database Search


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MMsINC code: MMs00234842

Type: Neutral
Formula: C₁₄H₂₀N₂O₆S₂

SMILES:

S(=O)(=O)(N1CC(CCC1)C(O)=O)c1ccc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C14H20N2O6S2/c1-15(2)23(19,20)12-5-7-13(8-6-12)24(21,22)16-9-3-4-11(10-16)14(17)18/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3043 kcal/mol

Physical Properties
Molecular Weight: 376.454 g/mol	logS: -1.5167	SlogP: 0.4222	Reactive groups: 0

Topological Properties
Globularity: 0.0511402	Sterimol/B1: 3.14524	Sterimol/B2: 4.11689	Sterimol/B3: 4.12729
Sterimol/B4: 5.58669	Sterimol/L: 16.9707

Surface and Volume Properties
Accessible surface: 573.211	Positive charged surface: 364.502	Negative charged surface: 208.709	Volume: 314.5
Hydrophobic surface: 374.224	Hydrophilic surface: 198.987

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs00234843
ASINEX-ZINC01325223