MMsINC Database Search


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MMsINC code: MMs02524809

Type: Neutral
Formula: C₁₉H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NCCN1CCOCC1)c1c2c(cccc2)c(OCCC)cc1

InChI:

InChI=1/C19H26N2O4S/c1-2-13-25-18-7-8-19(17-6-4-3-5-16(17)18)26(22,23)20-9-10-21-11-14-24-15-12-21/h3-8,20H,2,9-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.144 kcal/mol

Physical Properties
Molecular Weight: 378.493 g/mol	logS: -3.86947	SlogP: 2.2391	Reactive groups: 0

Topological Properties
Globularity: 0.112453	Sterimol/B1: 2.28268	Sterimol/B2: 3.97222	Sterimol/B3: 5.34467
Sterimol/B4: 9.28085	Sterimol/L: 17.1519

Surface and Volume Properties
Accessible surface: 651.707	Positive charged surface: 455.993	Negative charged surface: 188.709	Volume: 356.875
Hydrophobic surface: 537.483	Hydrophilic surface: 114.224

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02524810
NIH-ZINC02887236