MMsINC Database Search


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MMsINC code: MMs00813353

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

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

InChI:

InChI=1/C16H18N2O3S/c1-4-8-21-15(19)13-10(2)17-16(22)18-14(13)11-6-5-7-12(9-11)20-3/h4-7,9,14H,1,8H2,2-3H3,(H2,17,18,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3058 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -4.28081	SlogP: 2.3127	Reactive groups: 0

Topological Properties
Globularity: 0.120892	Sterimol/B1: 2.3834	Sterimol/B2: 4.41838	Sterimol/B3: 4.82292
Sterimol/B4: 6.67602	Sterimol/L: 13.9726

Surface and Volume Properties
Accessible surface: 544.406	Positive charged surface: 321.005	Negative charged surface: 223.401	Volume: 297.25
Hydrophobic surface: 344.854	Hydrophilic surface: 199.552

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.