MMsINC Database Search


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

MMsINC code: MMs01309359

Type: Ionized
Formula: C₁₄H₁₂NO₅S-

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H13NO5S/c1-20-13-5-3-2-4-12(13)15-21(18,19)11-8-6-10(7-9-11)14(16)17/h2-9,15H,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0773 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -3.32695	SlogP: 0.8595	Reactive groups: 0

Topological Properties
Globularity: 0.449228	Sterimol/B1: 2.31221	Sterimol/B2: 2.39458	Sterimol/B3: 6.33633
Sterimol/B4: 7.39393	Sterimol/L: 11.8012

Surface and Volume Properties
Accessible surface: 467.588	Positive charged surface: 238.798	Negative charged surface: 228.791	Volume: 262.875
Hydrophobic surface: 293.449	Hydrophilic surface: 174.139

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01309358
ENAMINE-ZINC03215155