MMsINC Database Search


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

MMsINC code: MMs01622993

Type: Neutral
Formula: C₁₇H₁₄N₂O₂S

SMILES:

s1c2c(nc1\C=C\C(=O)Nc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C17H14N2O2S/c1-21-13-8-6-12(7-9-13)18-16(20)10-11-17-19-14-4-2-3-5-15(14)22-17/h2-11H,1H3,(H,18,20)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4486 kcal/mol

Physical Properties
Molecular Weight: 310.377 g/mol	logS: -4.428	SlogP: 3.9568	Reactive groups: 0

Topological Properties
Globularity: 0.00781058	Sterimol/B1: 2.51899	Sterimol/B2: 2.71215	Sterimol/B3: 2.83068
Sterimol/B4: 5.57887	Sterimol/L: 20.2045

Surface and Volume Properties
Accessible surface: 567.074	Positive charged surface: 321.993	Negative charged surface: 245.081	Volume: 291.125
Hydrophobic surface: 479.228	Hydrophilic surface: 87.846

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.