MMsINC Database Search


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

MMsINC code: MMs00846922

Type: Ionized
Formula: C₁₅H₁₂NO₃S-

SMILES:

S(c1ccc(cc1NC(=O)C)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H13NO3S/c1-10(17)16-13-9-11(15(18)19)7-8-14(13)20-12-5-3-2-4-6-12/h2-9H,1H3,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3968 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -4.66944	SlogP: 2.1597	Reactive groups: 0

Topological Properties
Globularity: 0.107734	Sterimol/B1: 1.969	Sterimol/B2: 3.78796	Sterimol/B3: 4.11452
Sterimol/B4: 9.91157	Sterimol/L: 13.0925

Surface and Volume Properties
Accessible surface: 508.654	Positive charged surface: 239.093	Negative charged surface: 269.561	Volume: 265
Hydrophobic surface: 347.214	Hydrophilic surface: 161.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00846921
CHEMDIV-ZINC00257885