MMsINC Database Search


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MMsINC code: MMs02242797

Type: Ionized
Formula: C₈H₉O₄S-

SMILES:

S(=O)(=O)([O-])COc1ccc(cc1)C

InChI:

InChI=1/C8H10O4S/c1-7-2-4-8(5-3-7)12-6-13(9,10)11/h2-5H,6H2,1H3,(H,9,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3227 kcal/mol

Physical Properties
Molecular Weight: 201.222 g/mol	logS: -1.70675	SlogP: 0.87652	Reactive groups: 0

Topological Properties
Globularity: 0.0517154	Sterimol/B1: 2.8847	Sterimol/B2: 3.08522	Sterimol/B3: 3.20219
Sterimol/B4: 4.67702	Sterimol/L: 12.4813

Surface and Volume Properties
Accessible surface: 379.128	Positive charged surface: 176.232	Negative charged surface: 202.895	Volume: 168.875
Hydrophobic surface: 249.935	Hydrophilic surface: 129.193

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs02242796
NCID-ZINC01586813