MMsINC Database Search


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

MMsINC code: MMs00585867

Type: Neutral
Formula: C₁₇H₁₂N₂O₂S

SMILES:

S(Cc1oc(nc1)-c1ccccc1)c1oc2c(n1)cccc2

InChI:

InChI=1/C17H12N2O2S/c1-2-6-12(7-3-1)16-18-10-13(20-16)11-22-17-19-14-8-4-5-9-15(14)21-17/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6127 kcal/mol

Physical Properties
Molecular Weight: 308.361 g/mol	logS: -7.05904	SlogP: 5.0415	Reactive groups: 0

Topological Properties
Globularity: 0.031369	Sterimol/B1: 3.33058	Sterimol/B2: 3.8223	Sterimol/B3: 3.90254
Sterimol/B4: 5.75958	Sterimol/L: 19.2488

Surface and Volume Properties
Accessible surface: 567.845	Positive charged surface: 313.91	Negative charged surface: 253.935	Volume: 282.25
Hydrophobic surface: 450.966	Hydrophilic surface: 116.879

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.