MMsINC Database Search


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MMsINC code: MMs02950836

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCC)c1ccc(NC(=O)CCCc2ccccc2)cc1

InChI:

InChI=1/C18H22N2O3S/c1-2-19-24(22,23)17-13-11-16(12-14-17)20-18(21)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-14,19H,2,6,9-10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7363 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.97867	SlogP: 2.94617	Reactive groups: 0

Topological Properties
Globularity: 0.0430353	Sterimol/B1: 2.25398	Sterimol/B2: 3.97443	Sterimol/B3: 4.47085
Sterimol/B4: 5.63646	Sterimol/L: 20.4891

Surface and Volume Properties
Accessible surface: 634.514	Positive charged surface: 383.24	Negative charged surface: 251.273	Volume: 333.75
Hydrophobic surface: 486.061	Hydrophilic surface: 148.453

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.