MMsINC Database Search


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MMsINC code: MMs02136066

Type: Neutral
Formula: C₁₃H₁₂O₅S

SMILES:

s1c2c(cccc2)c(OCC(OC)=O)c1C(OC)=O

InChI:

InChI=1/C13H12O5S/c1-16-10(14)7-18-11-8-5-3-4-6-9(8)19-12(11)13(15)17-2/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5902 kcal/mol

Physical Properties
Molecular Weight: 280.3 g/mol	logS: -3.87851	SlogP: 2.2397	Reactive groups: 1

Topological Properties
Globularity: 0.0340701	Sterimol/B1: 2.38959	Sterimol/B2: 2.41388	Sterimol/B3: 3.19686
Sterimol/B4: 9.73345	Sterimol/L: 13.7402

Surface and Volume Properties
Accessible surface: 498.743	Positive charged surface: 320.819	Negative charged surface: 173.4	Volume: 245.5
Hydrophobic surface: 419.461	Hydrophilic surface: 79.282

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.