MMsINC Database Search


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MMsINC code: MMs01288150

Type: Neutral
Formula: C₂₁H₂₆N₂O₆S

SMILES:

S(=O)(=O)(NCC(C)C)c1cc(C)c(OCC(=O)NCc2cc3OCOc3cc2)cc1

InChI:

InChI=1/C21H26N2O6S/c1-14(2)10-23-30(25,26)17-5-7-18(15(3)8-17)27-12-21(24)22-11-16-4-6-19-20(9-16)29-13-28-19/h4-9,14,23H,10-13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0592 kcal/mol

Physical Properties
Molecular Weight: 434.513 g/mol	logS: -4.06003	SlogP: 2.61962	Reactive groups: 0

Topological Properties
Globularity: 0.0509248	Sterimol/B1: 2.33098	Sterimol/B2: 2.94067	Sterimol/B3: 5.82186
Sterimol/B4: 9.38168	Sterimol/L: 21.0649

Surface and Volume Properties
Accessible surface: 742.533	Positive charged surface: 475.213	Negative charged surface: 267.32	Volume: 394.875
Hydrophobic surface: 514.579	Hydrophilic surface: 227.954

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.