MMsINC Database Search


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MMsINC code: MMs00840060

Type: Ionized
Formula: C₉H₉O₄S-

SMILES:

S(=O)(CCO)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C9H10O4S/c10-5-6-14(13)8-4-2-1-3-7(8)9(11)12/h1-4,10H,5-6H2,(H,11,12)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0152 kcal/mol

Physical Properties
Molecular Weight: 213.233 g/mol	logS: -1.70236	SlogP: -0.85	Reactive groups: 0

Topological Properties
Globularity: 0.0879497	Sterimol/B1: 2.46698	Sterimol/B2: 3.86786	Sterimol/B3: 4.29031
Sterimol/B4: 5.02972	Sterimol/L: 12.0413

Surface and Volume Properties
Accessible surface: 383.786	Positive charged surface: 209.913	Negative charged surface: 173.872	Volume: 182.25
Hydrophobic surface: 221.885	Hydrophilic surface: 161.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00840059
CHEMDIV-ZINC00209180