MMsINC Database Search


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

MMsINC code: MMs01531364

Type: Neutral
Formula: C₁₈H₁₅NOS

SMILES:

S(C)c1ccc(cc1)\C=C\c1nc2c(cc1)cccc2O

InChI:

InChI=1/C18H15NOS/c1-21-16-11-6-13(7-12-16)5-9-15-10-8-14-3-2-4-17(20)18(14)19-15/h2-12,20H,1H3/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5971 kcal/mol

Physical Properties
Molecular Weight: 293.39 g/mol	logS: -5.03307	SlogP: 4.8327	Reactive groups: 0

Topological Properties
Globularity: 0.0030825	Sterimol/B1: 2.36291	Sterimol/B2: 2.38652	Sterimol/B3: 3.84509
Sterimol/B4: 5.21791	Sterimol/L: 18.5557

Surface and Volume Properties
Accessible surface: 549.209	Positive charged surface: 282.736	Negative charged surface: 260.885	Volume: 288.75
Hydrophobic surface: 440.465	Hydrophilic surface: 108.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.