MMsINC Database Search


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

MMsINC code: MMs02685518

Type: Neutral
Formula: C₁₉H₁₃NO₂S

SMILES:

s1ccc(C)c1-c1nc2c(c3c(cc2)cccc3)c(c1)C(O)=O

InChI:

InChI=1/C19H13NO2S/c1-11-8-9-23-18(11)16-10-14(19(21)22)17-13-5-3-2-4-12(13)6-7-15(17)20-16/h2-10H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.236 kcal/mol

Physical Properties
Molecular Weight: 319.384 g/mol	logS: -5.9989	SlogP: 5.12312	Reactive groups: 0

Topological Properties
Globularity: 0.0108292	Sterimol/B1: 2.72668	Sterimol/B2: 2.9932	Sterimol/B3: 3.16229
Sterimol/B4: 7.01881	Sterimol/L: 15.7476

Surface and Volume Properties
Accessible surface: 520.548	Positive charged surface: 240.711	Negative charged surface: 263.806	Volume: 292.875
Hydrophobic surface: 422.453	Hydrophilic surface: 98.095

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02685519
PUBCHEM-ZINC00448289