MMsINC Database Search


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MMsINC code: MMs02300870

Type: Neutral
Formula: C₁₈H₂₄N₂O₆S₂

SMILES:

S(=O)(=O)(NCC)c1ccc(OCCOc2ccc(S(=O)(=O)NCC)cc2)cc1

InChI:

InChI=1/C18H24N2O6S2/c1-3-19-27(21,22)17-9-5-15(6-10-17)25-13-14-26-16-7-11-18(12-8-16)28(23,24)20-4-2/h5-12,19-20H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2809 kcal/mol

Physical Properties
Molecular Weight: 428.53 g/mol	logS: -3.61036	SlogP: 1.7408	Reactive groups: 0

Topological Properties
Globularity: 0.0270685	Sterimol/B1: 2.5679	Sterimol/B2: 3.0935	Sterimol/B3: 5.15863
Sterimol/B4: 5.96561	Sterimol/L: 22.9039

Surface and Volume Properties
Accessible surface: 715.768	Positive charged surface: 425.992	Negative charged surface: 289.777	Volume: 378.25
Hydrophobic surface: 493.367	Hydrophilic surface: 222.401

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: 1

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Ions/Tautomers related molecules: no related molecules available.