MMsINC Database Search


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MMsINC code: MMs03871357

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCC)c1ccc(cc1)CCC(=O)NCCc1ccccc1

InChI:

InChI=1/C19H24N2O3S/c1-2-21-25(23,24)18-11-8-17(9-12-18)10-13-19(22)20-15-14-16-6-4-3-5-7-16/h3-9,11-12,21H,2,10,13-15H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7505 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -3.46896	SlogP: 2.27624	Reactive groups: 0

Topological Properties
Globularity: 0.0271905	Sterimol/B1: 2.37981	Sterimol/B2: 2.7945	Sterimol/B3: 5.25601
Sterimol/B4: 5.28394	Sterimol/L: 22.6319

Surface and Volume Properties
Accessible surface: 672.569	Positive charged surface: 410.049	Negative charged surface: 262.519	Volume: 351.75
Hydrophobic surface: 517.56	Hydrophilic surface: 155.009

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.