MMsINC Database Search


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MMsINC code: MMs01072280

Type: Ionized
Formula: C₁₀H₉O₃S-

SMILES:

S(CC(=O)c1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C10H10O3S/c11-9(6-14-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0602 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -2.93796	SlogP: 0.3524	Reactive groups: 0

Topological Properties
Globularity: 0.0287395	Sterimol/B1: 2.84142	Sterimol/B2: 3.10901	Sterimol/B3: 3.43209
Sterimol/B4: 4.52414	Sterimol/L: 14.1856

Surface and Volume Properties
Accessible surface: 414.942	Positive charged surface: 187.227	Negative charged surface: 227.715	Volume: 190.25
Hydrophobic surface: 251.84	Hydrophilic surface: 163.102

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01072279
CHEMSTAR-ZINC00036415