MMsINC Database Search


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MMsINC code: MMs02933105

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCCCC)c1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C19H24N2O3S/c1-2-3-15-20-25(23,24)18-12-10-17(11-13-18)21-19(22)14-9-16-7-5-4-6-8-16/h4-8,10-13,20H,2-3,9,14-15H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.743 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.18044	SlogP: 3.33627	Reactive groups: 0

Topological Properties
Globularity: 0.0392968	Sterimol/B1: 2.29608	Sterimol/B2: 3.3793	Sterimol/B3: 4.07878
Sterimol/B4: 7.66385	Sterimol/L: 21.4413

Surface and Volume Properties
Accessible surface: 665.206	Positive charged surface: 405.437	Negative charged surface: 259.769	Volume: 348.625
Hydrophobic surface: 516.961	Hydrophilic surface: 148.245

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.