MMsINC Database Search


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MMsINC code: MMs00044411

Type: Ionized
Formula: C₁₀H₁₁O₄S-

SMILES:

S(=O)(=O)(C)c1ccc(cc1)CCC(=O)[O-]

InChI:

InChI=1/C10H12O4S/c1-15(13,14)9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3773 kcal/mol

Physical Properties
Molecular Weight: 227.26 g/mol	logS: -1.69881	SlogP: -0.22743	Reactive groups: 0

Topological Properties
Globularity: 0.0763244	Sterimol/B1: 2.19508	Sterimol/B2: 3.64767	Sterimol/B3: 3.6501
Sterimol/B4: 4.01492	Sterimol/L: 14.1505

Surface and Volume Properties
Accessible surface: 413.446	Positive charged surface: 198.373	Negative charged surface: 215.073	Volume: 199.25
Hydrophobic surface: 248.81	Hydrophilic surface: 164.636

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00044410
APOLLO-ZINC00154306