MMsINC Database Search


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

MMsINC code: MMs00715808

Type: Ionized
Formula: C₁₅H₈NO₆S-

SMILES:

S1\C(=C/c2oc(cc2)-c2cc(C(=O)[O-])c(O)cc2)\C(=O)NC1=O

InChI:

InChI=1/C15H9NO6S/c17-10-3-1-7(5-9(10)14(19)20)11-4-2-8(22-11)6-12-13(18)16-15(21)23-12/h1-6,17H,(H,19,20)(H,16,18,21)/p-1/b12-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.900299 kcal/mol

Physical Properties
Molecular Weight: 330.296 g/mol	logS: -5.10531	SlogP: 1.3396	Reactive groups: 0

Topological Properties
Globularity: 0.00257889	Sterimol/B1: 2.15042	Sterimol/B2: 2.43529	Sterimol/B3: 3.71722
Sterimol/B4: 7.04316	Sterimol/L: 14.917

Surface and Volume Properties
Accessible surface: 513.009	Positive charged surface: 219.607	Negative charged surface: 293.403	Volume: 268.25
Hydrophobic surface: 232.781	Hydrophilic surface: 280.228

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00715807
CHEMBRIDGE-ZINC02765684