MMsINC Database Search


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MMsINC code: MMs02168456

Type: Neutral
Formula: C₁₂H₁₄O₅S

SMILES:

S(OC)(=O)(=O)c1cc2OC(CC(=O)c2cc1)(C)C

InChI:

InChI=1/C12H14O5S/c1-12(2)7-10(13)9-5-4-8(6-11(9)17-12)18(14,15)16-3/h4-6H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.181 kcal/mol

Physical Properties
Molecular Weight: 270.305 g/mol	logS: -2.8206	SlogP: 1.7655	Reactive groups: 0

Topological Properties
Globularity: 0.11167	Sterimol/B1: 2.50615	Sterimol/B2: 2.77484	Sterimol/B3: 4.08002
Sterimol/B4: 6.34009	Sterimol/L: 12.2584

Surface and Volume Properties
Accessible surface: 448.934	Positive charged surface: 256.987	Negative charged surface: 191.948	Volume: 230.625
Hydrophobic surface: 291.086	Hydrophilic surface: 157.848

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.