MMsINC Database Search


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

MMsINC code: MMs01535612

Type: Neutral
Formula: C₁₆H₁₁NO₂S

SMILES:

s1c(nc(-c2ccccc2)c1C(O)=O)-c1ccccc1

InChI:

InChI=1/C16H11NO2S/c18-16(19)14-13(11-7-3-1-4-8-11)17-15(20-14)12-9-5-2-6-10-12/h1-10H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1182 kcal/mol

Physical Properties
Molecular Weight: 281.335 g/mol	logS: -5.45767	SlogP: 4.1753	Reactive groups: 0

Topological Properties
Globularity: 0.0280179	Sterimol/B1: 2.84867	Sterimol/B2: 2.85302	Sterimol/B3: 2.97632
Sterimol/B4: 7.58994	Sterimol/L: 14.8261

Surface and Volume Properties
Accessible surface: 503.238	Positive charged surface: 255.111	Negative charged surface: 248.127	Volume: 259.875
Hydrophobic surface: 409.379	Hydrophilic surface: 93.859

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

MMs01535613
ENAMINE-ZINC04218622