MMsINC Database Search


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MMsINC code: MMs01150809

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S

SMILES:

s1c2c(cc1)C(N(CC2)C(=O)CNCCCOC)c1ccccc1

InChI:

InChI=1/C19H24N2O2S/c1-23-12-5-10-20-14-18(22)21-11-8-17-16(9-13-24-17)19(21)15-6-3-2-4-7-15/h2-4,6-7,9,13,19-20H,5,8,10-12,14H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.557 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -3.29481	SlogP: 2.94377	Reactive groups: 0

Topological Properties
Globularity: 0.0604051	Sterimol/B1: 3.39505	Sterimol/B2: 4.13067	Sterimol/B3: 5.8156
Sterimol/B4: 5.98172	Sterimol/L: 18.5038

Surface and Volume Properties
Accessible surface: 621.899	Positive charged surface: 446.796	Negative charged surface: 175.103	Volume: 339.25
Hydrophobic surface: 582.82	Hydrophilic surface: 39.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.