MMsINC Database Search


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MMsINC code: MMs00630060

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

S=C1NC(C(C(=O)C)=C(N1)c1ccccc1)c1cc(OC)ccc1

InChI:

InChI=1/C19H18N2O2S/c1-12(22)16-17(13-7-4-3-5-8-13)20-19(24)21-18(16)14-9-6-10-15(11-14)23-2/h3-11,18H,1-2H3,(H2,20,21,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6597 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -5.47566	SlogP: 3.3098	Reactive groups: 1

Topological Properties
Globularity: 0.157475	Sterimol/B1: 2.2982	Sterimol/B2: 2.51201	Sterimol/B3: 5.66481
Sterimol/B4: 9.11122	Sterimol/L: 15.5195

Surface and Volume Properties
Accessible surface: 571.809	Positive charged surface: 320.475	Negative charged surface: 251.333	Volume: 320.75
Hydrophobic surface: 426.85	Hydrophilic surface: 144.959

Pharmacophoric Properties
Hydrogen bond donors: 2	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.