MMsINC Database Search


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MMsINC code: MMs01437693

Type: Neutral
Formula: C₂₁H₂₆N₂O₆S

SMILES:

S(=O)(=O)(Nc1ccccc1C(OCC(=O)NCC(C)C)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C21H26N2O6S/c1-4-28-16-9-11-17(12-10-16)30(26,27)23-19-8-6-5-7-18(19)21(25)29-14-20(24)22-13-15(2)3/h5-12,15,23H,4,13-14H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1708 kcal/mol

Physical Properties
Molecular Weight: 434.513 g/mol	logS: -4.70936	SlogP: 2.8151	Reactive groups: 0

Topological Properties
Globularity: 0.0982592	Sterimol/B1: 2.02386	Sterimol/B2: 4.05574	Sterimol/B3: 6.57878
Sterimol/B4: 9.94544	Sterimol/L: 18.9041

Surface and Volume Properties
Accessible surface: 736.337	Positive charged surface: 464.814	Negative charged surface: 271.524	Volume: 401.125
Hydrophobic surface: 523.212	Hydrophilic surface: 213.125

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.