MMsINC Database Search


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

MMsINC code: MMs02123330

Type: Neutral
Formula: C₁₄H₁₂O₃S

SMILES:

s1c(ccc1CC)C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C14H12O3S/c1-2-9-7-8-12(18-9)13(15)10-5-3-4-6-11(10)14(16)17/h3-8H,2H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7236 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -3.74892	SlogP: 3.23967	Reactive groups: 0

Topological Properties
Globularity: 0.185388	Sterimol/B1: 2.6779	Sterimol/B2: 3.15543	Sterimol/B3: 5.46632
Sterimol/B4: 6.21258	Sterimol/L: 13.0367

Surface and Volume Properties
Accessible surface: 472.814	Positive charged surface: 264.173	Negative charged surface: 208.641	Volume: 238.875
Hydrophobic surface: 342.684	Hydrophilic surface: 130.13

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02123331
KEYORGANICS-ZINC04105600