MMsINC Database Search


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

MMsINC code: MMs00075926

Type: Neutral
Formula: C₂₀H₁₄N₂O₂S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3ccccc3)ccc1O)cccc2

InChI:

InChI=1/C20H14N2O2S/c23-17-11-10-14(21-19(24)13-6-2-1-3-7-13)12-15(17)20-22-16-8-4-5-9-18(16)25-20/h1-12,23H,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9519 kcal/mol

Physical Properties
Molecular Weight: 346.41 g/mol	logS: -6.36369	SlogP: 4.9212	Reactive groups: 0

Topological Properties
Globularity: 0.0118409	Sterimol/B1: 2.59317	Sterimol/B2: 3.0024	Sterimol/B3: 3.43192
Sterimol/B4: 7.73221	Sterimol/L: 18.4192

Surface and Volume Properties
Accessible surface: 590.731	Positive charged surface: 314.854	Negative charged surface: 275.877	Volume: 319.125
Hydrophobic surface: 494.412	Hydrophilic surface: 96.319

Pharmacophoric Properties
Hydrogen bond donors: 2	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.