MMsINC Database Search


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

MMsINC code: MMs02299312

Type: Neutral
Formula: C₁₁H₁₂O₂S

SMILES:

S(C\C=C\C)c1ccccc1C(O)=O

InChI:

InChI=1/C11H12O2S/c1-2-3-8-14-10-7-5-4-6-9(10)11(12)13/h2-7H,8H2,1H3,(H,12,13)/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4208 kcal/mol

Physical Properties
Molecular Weight: 208.281 g/mol	logS: -3.20231	SlogP: 3.053	Reactive groups: 0

Topological Properties
Globularity: 0.0285881	Sterimol/B1: 2.51443	Sterimol/B2: 3.16454	Sterimol/B3: 4.60527
Sterimol/B4: 5.12372	Sterimol/L: 13.2743

Surface and Volume Properties
Accessible surface: 425.249	Positive charged surface: 252.065	Negative charged surface: 173.184	Volume: 200.875
Hydrophobic surface: 284.836	Hydrophilic surface: 140.413

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

MMs02299313
NCID-ZINC01662575