MMsINC Database Search


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MMsINC code: MMs00172175

Type: Neutral
Formula: C₁₈H₂₆N₂O₅S

SMILES:

S(=O)(=O)(NC1CCCC1)c1ccc(OCC(=O)NCC2OCCC2)cc1

InChI:

InChI=1/C18H26N2O5S/c21-18(19-12-16-6-3-11-24-16)13-25-15-7-9-17(10-8-15)26(22,23)20-14-4-1-2-5-14/h7-10,14,16,20H,1-6,11-13H2,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0917 kcal/mol

Physical Properties
Molecular Weight: 382.481 g/mol	logS: -3.09675	SlogP: 1.5815	Reactive groups: 0

Topological Properties
Globularity: 0.0341003	Sterimol/B1: 2.15494	Sterimol/B2: 2.69783	Sterimol/B3: 4.95777
Sterimol/B4: 7.70706	Sterimol/L: 20.2685

Surface and Volume Properties
Accessible surface: 672.008	Positive charged surface: 465.17	Negative charged surface: 206.838	Volume: 354.75
Hydrophobic surface: 531.242	Hydrophilic surface: 140.766

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.