MMsINC Database Search


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MMsINC code: MMs02980943

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCCC(=O)NCCc1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C18H22N2O4S/c1-24-16-7-9-17(10-8-16)25(22,23)20-14-12-18(21)19-13-11-15-5-3-2-4-6-15/h2-10,20H,11-14H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.474 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.1571	SlogP: 1.72247	Reactive groups: 0

Topological Properties
Globularity: 0.042664	Sterimol/B1: 2.35487	Sterimol/B2: 3.63227	Sterimol/B3: 3.86218
Sterimol/B4: 9.06381	Sterimol/L: 18.2477

Surface and Volume Properties
Accessible surface: 661.66	Positive charged surface: 413.313	Negative charged surface: 248.346	Volume: 338.5
Hydrophobic surface: 519.18	Hydrophilic surface: 142.48

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