MMsINC Database Search


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

MMsINC code: MMs03808749

Type: Neutral
Formula: C₁₅H₁₄O₃S

SMILES:

S1c2c(cccc2)C(CO)C1c1ccc(O)cc1O

InChI:

InChI=1/C15H14O3S/c16-8-12-10-3-1-2-4-14(10)19-15(12)11-6-5-9(17)7-13(11)18/h1-7,12,15-18H,8H2/t12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7807 kcal/mol

Physical Properties
Molecular Weight: 274.34 g/mol	logS: -3.30617	SlogP: 3.1162	Reactive groups: 0

Topological Properties
Globularity: 0.133393	Sterimol/B1: 2.45264	Sterimol/B2: 3.15254	Sterimol/B3: 5.54283
Sterimol/B4: 6.34521	Sterimol/L: 12.2578

Surface and Volume Properties
Accessible surface: 469.297	Positive charged surface: 281.227	Negative charged surface: 188.07	Volume: 248.75
Hydrophobic surface: 322.308	Hydrophilic surface: 146.989

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

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: no related molecules available.