MMsINC Database Search


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

MMsINC code: MMs02201355

Type: Neutral
Formula: C₁₅H₁₂O₅S

SMILES:

S(Oc1cc(ccc1)C(O)=O)(=O)(=O)\C=C\c1ccccc1

InChI:

InChI=1/C15H12O5S/c16-15(17)13-7-4-8-14(11-13)20-21(18,19)10-9-12-5-2-1-3-6-12/h1-11H,(H,16,17)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0929 kcal/mol

Physical Properties
Molecular Weight: 304.322 g/mol	logS: -3.66822	SlogP: 2.7643	Reactive groups: 0

Topological Properties
Globularity: 0.0301848	Sterimol/B1: 2.93853	Sterimol/B2: 3.08129	Sterimol/B3: 4.18881
Sterimol/B4: 7.08457	Sterimol/L: 14.6382

Surface and Volume Properties
Accessible surface: 509.075	Positive charged surface: 233.28	Negative charged surface: 275.795	Volume: 262.875
Hydrophobic surface: 343.596	Hydrophilic surface: 165.479

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02201356
NANOSIN-ZINC02023761