MMsINC Database Search


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

ACDBLOCKS-ZINC02582719

MMsINC code: MMs00001154

Type: Ionized
Formula: C₇H₇O₂S-

SMILES:

s1c(ccc1C)CC(=O)[O-]

InChI:

InChI=1/C7H8O2S/c1-5-2-3-6(10-5)4-7(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0062 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 155.197 g/mol	logS: -1.79626	SlogP: 0.34889	Reactive groups: 0

Topological Properties
Globularity: 0.0785414	Sterimol/B1: 2.95603	Sterimol/B2: 3.04149	Sterimol/B3: 3.15989
Sterimol/B4: 4.06681	Sterimol/L: 10.544

Surface and Volume Properties
Accessible surface: 331.023	Positive charged surface: 148.413	Negative charged surface: 182.61	Volume: 139.625
Hydrophobic surface: 243.602	Hydrophilic surface: 87.421

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs00001153
ACDBLOCKS-ZINC02582719