MMsINC Database Search


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MMsINC code: MMs01138987

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S

SMILES:

s1c2c(cc1)C(N(CC2)C(=O)CNCCOC)c1ccccc1C

InChI:

InChI=1/C19H24N2O2S/c1-14-5-3-4-6-15(14)19-16-8-12-24-17(16)7-10-21(19)18(22)13-20-9-11-23-2/h3-6,8,12,19-20H,7,9-11,13H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.434 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -3.56696	SlogP: 2.86209	Reactive groups: 0

Topological Properties
Globularity: 0.153055	Sterimol/B1: 2.06655	Sterimol/B2: 4.09891	Sterimol/B3: 6.61365
Sterimol/B4: 7.60593	Sterimol/L: 16.2059

Surface and Volume Properties
Accessible surface: 607.659	Positive charged surface: 434.758	Negative charged surface: 172.901	Volume: 340.125
Hydrophobic surface: 576.075	Hydrophilic surface: 31.584

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.