MMsINC Database Search


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MMsINC code: MMs00102494

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

SMILES:

S1\C(=C/c2oc(cc2)-c2ccccc2)\C(=O)N=C1N1CCOCC1

InChI:

InChI=1/C18H16N2O3S/c21-17-16(24-18(19-17)20-8-10-22-11-9-20)12-14-6-7-15(23-14)13-4-2-1-3-5-13/h1-7,12H,8-11H2/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0713 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -5.51767	SlogP: 3.2491	Reactive groups: 0

Topological Properties
Globularity: 0.018451	Sterimol/B1: 2.47726	Sterimol/B2: 2.8891	Sterimol/B3: 3.12801
Sterimol/B4: 8.99634	Sterimol/L: 16.4831

Surface and Volume Properties
Accessible surface: 575.505	Positive charged surface: 357.899	Negative charged surface: 217.605	Volume: 313.25
Hydrophobic surface: 459.869	Hydrophilic surface: 115.636

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.