MMsINC Database Search


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MMsINC code: MMs00280816

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

S(CCC)C=1NC(=O)CC(C=1C#N)c1cc(OC)ccc1

InChI:

InChI=1/C16H18N2O2S/c1-3-7-21-16-14(10-17)13(9-15(19)18-16)11-5-4-6-12(8-11)20-2/h4-6,8,13H,3,7,9H2,1-2H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1437 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -4.08333	SlogP: 3.17708	Reactive groups: 0

Topological Properties
Globularity: 0.100804	Sterimol/B1: 2.60091	Sterimol/B2: 4.65174	Sterimol/B3: 5.47013
Sterimol/B4: 6.1054	Sterimol/L: 17.0381

Surface and Volume Properties
Accessible surface: 550.671	Positive charged surface: 341.141	Negative charged surface: 209.53	Volume: 291.375
Hydrophobic surface: 373.26	Hydrophilic surface: 177.411

Pharmacophoric Properties
Hydrogen bond donors: 1	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.