MMsINC Database Search


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MMsINC code: MMs01684419

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S=C1NC(C)=C(C(=O)C)C(N1C(=O)C)c1ccc(OC)cc1

InChI:

InChI=1/C16H18N2O3S/c1-9-14(10(2)19)15(18(11(3)20)16(22)17-9)12-5-7-13(21-4)8-6-12/h5-8,15H,1-4H3,(H,17,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1769 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -4.02212	SlogP: 2.4314	Reactive groups: 1

Topological Properties
Globularity: 0.310562	Sterimol/B1: 2.47066	Sterimol/B2: 3.49139	Sterimol/B3: 5.95705
Sterimol/B4: 7.16609	Sterimol/L: 13.5218

Surface and Volume Properties
Accessible surface: 523.417	Positive charged surface: 306.957	Negative charged surface: 216.46	Volume: 295.75
Hydrophobic surface: 377.417	Hydrophilic surface: 146

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.