MMsINC Database Search


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

MMsINC code: MMs02874819

Type: Neutral
Formula: C₁₆H₁₁NO₃S

SMILES:

S=C=Nc1cc(ccc1)-c1cc(ccc1)CC(=O)C(O)=O

InChI:

InChI=1/C16H11NO3S/c18-15(16(19)20)8-11-3-1-4-12(7-11)13-5-2-6-14(9-13)17-10-21/h1-7,9H,8H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5601 kcal/mol

Physical Properties
Molecular Weight: 297.334 g/mol	logS: -5.35707	SlogP: 3.28407	Reactive groups: 1

Topological Properties
Globularity: 0.0350959	Sterimol/B1: 2.54558	Sterimol/B2: 3.00572	Sterimol/B3: 3.28491
Sterimol/B4: 7.3569	Sterimol/L: 17.7982

Surface and Volume Properties
Accessible surface: 526.206	Positive charged surface: 229.865	Negative charged surface: 285.271	Volume: 269
Hydrophobic surface: 277.185	Hydrophilic surface: 249.021

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02874820
PUBCHEM-ZINC02135445