MMsINC Database Search


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MMsINC code: MMs01817520

Type: Neutral
Formula: C₁₆H₂₂N₄O₆S₃

SMILES:

S(=O)(=O)(c1cc(NS(=O)(=O)N(C)C)ccc1NS(=O)(=O)N(C)C)c1ccccc1

InChI:

InChI=1/C16H22N4O6S3/c1-19(2)28(23,24)17-13-10-11-15(18-29(25,26)20(3)4)16(12-13)27(21,22)14-8-6-5-7-9-14/h5-12,17-18H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0391 kcal/mol

Physical Properties
Molecular Weight: 462.572 g/mol	logS: -2.57113	SlogP: 0.956	Reactive groups: 0

Topological Properties
Globularity: 0.155866	Sterimol/B1: 4.4392	Sterimol/B2: 4.55996	Sterimol/B3: 6.13551
Sterimol/B4: 7.0789	Sterimol/L: 14.7038

Surface and Volume Properties
Accessible surface: 630.916	Positive charged surface: 391.228	Negative charged surface: 239.688	Volume: 376.375
Hydrophobic surface: 447.152	Hydrophilic surface: 183.764

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 0

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Ions/Tautomers related molecules: no related molecules available.