MMsINC Database Search


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

MMsINC code: MMs00835120

Type: Neutral
Formula: C₁₅H₁₃NO₇S

SMILES:

S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc(C(O)=O)c(OC)cc1

InChI:

InChI=1/C15H13NO7S/c1-23-13-7-6-9(8-11(13)15(19)20)24(21,22)16-12-5-3-2-4-10(12)14(17)18/h2-8,16H,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2225 kcal/mol

Physical Properties
Molecular Weight: 351.335 g/mol	logS: -3.0359	SlogP: 1.8924	Reactive groups: 0

Topological Properties
Globularity: 0.264539	Sterimol/B1: 2.80323	Sterimol/B2: 3.73083	Sterimol/B3: 6.27784
Sterimol/B4: 6.53775	Sterimol/L: 12.504

Surface and Volume Properties
Accessible surface: 524.879	Positive charged surface: 311.053	Negative charged surface: 213.826	Volume: 286.375
Hydrophobic surface: 281.693	Hydrophilic surface: 243.186

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00835121
CHEMDIV-ZINC00167160