MMsINC Database Search


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

MMsINC code: MMs02379095

Type: Neutral
Formula: C₁₅H₁₀O₄S

SMILES:

S(c1ccccc1C(O)=O)C1OC(=O)c2c1cccc2

InChI:

InChI=1/C15H10O4S/c16-13(17)11-7-3-4-8-12(11)20-15-10-6-2-1-5-9(10)14(18)19-15/h1-8,15H,(H,16,17)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0333 kcal/mol

Physical Properties
Molecular Weight: 286.307 g/mol	logS: -4.55488	SlogP: 3.4416	Reactive groups: 0

Topological Properties
Globularity: 0.0728299	Sterimol/B1: 2.37114	Sterimol/B2: 3.71263	Sterimol/B3: 4.94032
Sterimol/B4: 5.7347	Sterimol/L: 14.1676

Surface and Volume Properties
Accessible surface: 484.147	Positive charged surface: 246.473	Negative charged surface: 237.674	Volume: 247.5
Hydrophobic surface: 314.961	Hydrophilic surface: 169.186

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02379096
NCID-ZINC02041698