MMsINC Database Search


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MMsINC code: MMs01082708

Type: Ionized
Formula: C₁₁H₉O₄S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc1OC)cccc2

InChI:

InChI=1/C11H10O4S/c1-15-10-6-8-4-2-3-5-9(8)7-11(10)16(12,13)14/h2-7H,1H3,(H,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1211 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -3.43473	SlogP: 1.7525	Reactive groups: 0

Topological Properties
Globularity: 0.0445383	Sterimol/B1: 2.41904	Sterimol/B2: 2.4594	Sterimol/B3: 3.84554
Sterimol/B4: 6.87425	Sterimol/L: 11.6382

Surface and Volume Properties
Accessible surface: 409.186	Positive charged surface: 189.786	Negative charged surface: 207.328	Volume: 199.875
Hydrophobic surface: 297.89	Hydrophilic surface: 111.296

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

MMs01082707
CHEMSTAR-ZINC03020625