MMsINC Database Search


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

MMsINC code: MMs01501614

Type: Neutral
Formula: C₁₇H₁₄N₂O₂S

SMILES:

s1c2c(nc1\C=C\C(=O)Nc1ccc(cc1O)C)cccc2

InChI:

InChI=1/C17H14N2O2S/c1-11-6-7-12(14(20)10-11)18-16(21)8-9-17-19-13-4-2-3-5-15(13)22-17/h2-10,20H,1H3,(H,18,21)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3219 kcal/mol

Physical Properties
Molecular Weight: 310.377 g/mol	logS: -4.48959	SlogP: 3.96222	Reactive groups: 0

Topological Properties
Globularity: 0.00740024	Sterimol/B1: 2.48773	Sterimol/B2: 2.7294	Sterimol/B3: 3.15519
Sterimol/B4: 5.15583	Sterimol/L: 19.3348

Surface and Volume Properties
Accessible surface: 569.187	Positive charged surface: 304.857	Negative charged surface: 264.33	Volume: 290.125
Hydrophobic surface: 448.779	Hydrophilic surface: 120.408

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

MMs01501615
ENAMINE-ZINC03547613