MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02707545

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

s1ccc(C)c1\C=C(/C(=O)NCc1ccc(OC)cc1)\C#N

InChI:

InChI=1/C17H16N2O2S/c1-12-7-8-22-16(12)9-14(10-18)17(20)19-11-13-3-5-15(21-2)6-4-13/h3-9H,11H2,1-2H3,(H,19,20)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5527 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.20921	SlogP: 3.5549	Reactive groups: 0

Topological Properties
Globularity: 0.0538104	Sterimol/B1: 2.53654	Sterimol/B2: 3.94331	Sterimol/B3: 4.74812
Sterimol/B4: 6.02146	Sterimol/L: 17.6476

Surface and Volume Properties
Accessible surface: 573.92	Positive charged surface: 341.551	Negative charged surface: 232.369	Volume: 299.375
Hydrophobic surface: 461.904	Hydrophilic surface: 112.016

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.