MMsINC Database Search


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MMsINC code: MMs02568169

Type: Neutral
Formula: C₂₀H₂₆N₂O₇S₂

SMILES:

S(=O)(=O)(N1CCOCC1)c1c2c(ccc1OCC)c(S(=O)(=O)N1CCOCC1)ccc2

InChI:

InChI=1/C20H26N2O7S2/c1-2-29-18-7-6-16-17(20(18)31(25,26)22-10-14-28-15-11-22)4-3-5-19(16)30(23,24)21-8-12-27-13-9-21/h3-7H,2,8-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.282 kcal/mol

Physical Properties
Molecular Weight: 470.567 g/mol	logS: -4.05043	SlogP: 1.2803	Reactive groups: 0

Topological Properties
Globularity: 0.147131	Sterimol/B1: 2.50659	Sterimol/B2: 3.84292	Sterimol/B3: 4.50995
Sterimol/B4: 10.2215	Sterimol/L: 15.4172

Surface and Volume Properties
Accessible surface: 662.057	Positive charged surface: 458.472	Negative charged surface: 194.924	Volume: 398.5
Hydrophobic surface: 514.786	Hydrophilic surface: 147.271

Pharmacophoric Properties
Hydrogen bond donors: 0	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.