MMsINC Database Search


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MMsINC code: MMs00706959

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S

SMILES:

S1\C(=C\c2ccccc2OCCCC)\C(=O)N=C1N1CCCCC1

InChI:

InChI=1/C19H24N2O2S/c1-2-3-13-23-16-10-6-5-9-15(16)14-17-18(22)20-19(24-17)21-11-7-4-8-12-21/h5-6,9-10,14H,2-4,7-8,11-13H2,1H3/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8832 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -4.92817	SlogP: 4.3217	Reactive groups: 0

Topological Properties
Globularity: 0.030628	Sterimol/B1: 2.05928	Sterimol/B2: 3.34159	Sterimol/B3: 3.60959
Sterimol/B4: 9.39661	Sterimol/L: 19.2193

Surface and Volume Properties
Accessible surface: 637.518	Positive charged surface: 448.197	Negative charged surface: 189.321	Volume: 339.25
Hydrophobic surface: 512.496	Hydrophilic surface: 125.022

Pharmacophoric Properties
Hydrogen bond donors: 0	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.