MMsINC Database Search


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MMsINC code: MMs00328388

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCCC)c1ccc(cc1)C(=O)NCC1OCCC1

InChI:

InChI=1/C15H22N2O4S/c1-2-9-17-22(19,20)14-7-5-12(6-8-14)15(18)16-11-13-4-3-10-21-13/h5-8,13,17H,2-4,9-11H2,1H3,(H,16,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.653 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -2.59299	SlogP: 1.2837	Reactive groups: 0

Topological Properties
Globularity: 0.0433151	Sterimol/B1: 2.0532	Sterimol/B2: 2.59331	Sterimol/B3: 4.78809
Sterimol/B4: 7.94512	Sterimol/L: 17.005

Surface and Volume Properties
Accessible surface: 592.206	Positive charged surface: 392.15	Negative charged surface: 200.056	Volume: 302.25
Hydrophobic surface: 433.717	Hydrophilic surface: 158.489

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.