MMsINC Database Search


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MMsINC code: MMs00435461

Type: Neutral
Formula: C₁₅H₂₂N₂O₅S

SMILES:

S(=O)(=O)(NC(C(=O)NCC1OCCC1)C)c1ccc(OC)cc1

InChI:

InChI=1/C15H22N2O5S/c1-11(15(18)16-10-13-4-3-9-22-13)17-23(19,20)14-7-5-12(21-2)6-8-14/h5-8,11,13,17H,3-4,9-10H2,1-2H3,(H,16,18)/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9777 kcal/mol

Physical Properties
Molecular Weight: 342.416 g/mol	logS: -2.46804	SlogP: 0.6572	Reactive groups: 0

Topological Properties
Globularity: 0.0478164	Sterimol/B1: 2.76391	Sterimol/B2: 4.57647	Sterimol/B3: 5.12143
Sterimol/B4: 5.61444	Sterimol/L: 17.2454

Surface and Volume Properties
Accessible surface: 592.606	Positive charged surface: 403.962	Negative charged surface: 188.644	Volume: 309
Hydrophobic surface: 436.884	Hydrophilic surface: 155.722

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

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.