MMsINC Database Search


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MMsINC code: MMs01437696

Type: Neutral
Formula: C₂₀H₂₄N₂O₆S

SMILES:

S(=O)(=O)(Nc1ccccc1C(OCC(=O)NCCC)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C20H24N2O6S/c1-3-13-21-19(23)14-28-20(24)17-7-5-6-8-18(17)22-29(25,26)16-11-9-15(10-12-16)27-4-2/h5-12,22H,3-4,13-14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.922 kcal/mol

Physical Properties
Molecular Weight: 420.486 g/mol	logS: -4.50759	SlogP: 2.5691	Reactive groups: 0

Topological Properties
Globularity: 0.104532	Sterimol/B1: 4.66021	Sterimol/B2: 5.07825	Sterimol/B3: 5.5397
Sterimol/B4: 7.18111	Sterimol/L: 18.8895

Surface and Volume Properties
Accessible surface: 716.51	Positive charged surface: 452.531	Negative charged surface: 263.979	Volume: 382.5
Hydrophobic surface: 514.957	Hydrophilic surface: 201.553

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.