MMsINC Database Search


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

MMsINC code: MMs02875466

Type: Ionized
Formula: C₁₆H₁₀NO₃S-

SMILES:

S=C=Nc1cc(ccc1)-c1ccccc1CC(=O)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3261 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -5.61752	SlogP: 1.94937	Reactive groups: 1

Topological Properties
Globularity: 0.203723	Sterimol/B1: 3.42398	Sterimol/B2: 3.96955	Sterimol/B3: 4.77801
Sterimol/B4: 8.15227	Sterimol/L: 14.4796

Surface and Volume Properties
Accessible surface: 515.885	Positive charged surface: 223.496	Negative charged surface: 292.115	Volume: 271
Hydrophobic surface: 282.44	Hydrophilic surface: 233.445

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs02875465
PUBCHEM-ZINC02136500