MMsINC Database Search


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

MMsINC code: MMs02114805

Type: Ionized
Formula: C₁₅H₁₁NO₄S-2

SMILES:

S1Cc2n(C1)c(-c1ccc(cc1)C)c(C(=O)[O-])c2C(=O)[O-]

InChI:

InChI=1/C15H13NO4S/c1-8-2-4-9(5-3-8)13-12(15(19)20)11(14(17)18)10-6-21-7-16(10)13/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7091 kcal/mol

Physical Properties
Molecular Weight: 301.322 g/mol	logS: -4.02361	SlogP: 0.92762	Reactive groups: 0

Topological Properties
Globularity: 0.0768211	Sterimol/B1: 3.18189	Sterimol/B2: 3.47548	Sterimol/B3: 5.1947
Sterimol/B4: 5.22706	Sterimol/L: 14.0713

Surface and Volume Properties
Accessible surface: 492.248	Positive charged surface: 225.945	Negative charged surface: 266.303	Volume: 261.375
Hydrophobic surface: 262.755	Hydrophilic surface: 229.493

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02114804
KEYORGANICS-ZINC04002227