MMsINC Database Search


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MMsINC code: MMs01731363

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S1\C(=N/C(=O)c2ccccc2O)\N(C)C(C)=C1C(C)(C)C

InChI:

InChI=1/C16H20N2O2S/c1-10-13(16(2,3)4)21-15(18(10)5)17-14(20)11-8-6-7-9-12(11)19/h6-9,19H,1-5H3/b17-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.569 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.40307	SlogP: 3.8446	Reactive groups: 0

Topological Properties
Globularity: 0.122691	Sterimol/B1: 2.30547	Sterimol/B2: 2.524	Sterimol/B3: 5.63287
Sterimol/B4: 5.93435	Sterimol/L: 14.4764

Surface and Volume Properties
Accessible surface: 514.685	Positive charged surface: 294.978	Negative charged surface: 219.707	Volume: 291.875
Hydrophobic surface: 343.702	Hydrophilic surface: 170.983

Pharmacophoric Properties
Hydrogen bond donors: 1	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.