MMsINC Database Search


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MMsINC code: MMs02303897

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCCCNC(OCc1ccccc1)=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.15145 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.91584	SlogP: 2.85622	Reactive groups: 0

Topological Properties
Globularity: 0.0389627	Sterimol/B1: 2.21539	Sterimol/B2: 3.52886	Sterimol/B3: 3.62148
Sterimol/B4: 7.78181	Sterimol/L: 21.3128

Surface and Volume Properties
Accessible surface: 670.141	Positive charged surface: 397.858	Negative charged surface: 272.284	Volume: 339.75
Hydrophobic surface: 517.325	Hydrophilic surface: 152.816

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.