MMsINC Database Search


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MMsINC code: MMs02614919

Type: Neutral
Formula: C₁₈H₂₄N₂O₆S₂

SMILES:

S(=O)(=O)(C)c1ccccc1S(=O)(=O)NCC(OCC)(OCC)c1ncccc1

InChI:

InChI=1/C18H24N2O6S2/c1-4-25-18(26-5-2,17-12-8-9-13-19-17)14-20-28(23,24)16-11-7-6-10-15(16)27(3,21)22/h6-13,20H,4-5,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.638 kcal/mol

Physical Properties
Molecular Weight: 428.53 g/mol	logS: -3.02189	SlogP: 2.0009	Reactive groups: 0

Topological Properties
Globularity: 0.14996	Sterimol/B1: 2.25531	Sterimol/B2: 4.25066	Sterimol/B3: 7.44722
Sterimol/B4: 7.77321	Sterimol/L: 14.5427

Surface and Volume Properties
Accessible surface: 646.005	Positive charged surface: 381.566	Negative charged surface: 264.438	Volume: 371
Hydrophobic surface: 497.9	Hydrophilic surface: 148.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.