MMsINC Database Search


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MMsINC code: MMs01967514

Type: Neutral
Formula: C₁₅H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCO)c1ccc(OC)cc1

InChI:

InChI=1/C15H22N2O5S/c1-22-13-2-4-14(5-3-13)23(20,21)17-9-6-12(7-10-17)15(19)16-8-11-18/h2-5,12,18H,6-11H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4468 kcal/mol

Physical Properties
Molecular Weight: 342.416 g/mol	logS: -1.62771	SlogP: 0.2044	Reactive groups: 0

Topological Properties
Globularity: 0.144742	Sterimol/B1: 2.4809	Sterimol/B2: 3.58598	Sterimol/B3: 4.72801
Sterimol/B4: 8.32467	Sterimol/L: 15.2262

Surface and Volume Properties
Accessible surface: 576.623	Positive charged surface: 413.546	Negative charged surface: 163.077	Volume: 308.625
Hydrophobic surface: 420.759	Hydrophilic surface: 155.864

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.