MMsINC Database Search


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MMsINC code: MMs01534908

Type: Ionized
Formula: C₁₁H₁₁O₄S₂-

SMILES:

S(c1ccccc1C(=O)[O-])C1CCS(=O)(=O)C1

InChI:

InChI=1/C11H12O4S2/c12-11(13)9-3-1-2-4-10(9)16-8-5-6-17(14,15)7-8/h1-4,8H,5-7H2,(H,12,13)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2844 kcal/mol

Physical Properties
Molecular Weight: 271.337 g/mol	logS: -3.09791	SlogP: 0.3293	Reactive groups: 0

Topological Properties
Globularity: 0.13315	Sterimol/B1: 3.5433	Sterimol/B2: 3.68385	Sterimol/B3: 4.56211
Sterimol/B4: 5.56699	Sterimol/L: 12.3486

Surface and Volume Properties
Accessible surface: 436.356	Positive charged surface: 195.497	Negative charged surface: 240.859	Volume: 224.625
Hydrophobic surface: 260.941	Hydrophilic surface: 175.415

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01534907
ENAMINE-ZINC04207327