MMsINC Database Search


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MMsINC code: MMs02134295

Type: Neutral
Formula: C₁₅H₁₄O₅S

SMILES:

s1c(C(OC)=O)c(OC(=O)c2ccccc2C)cc1OC

InChI:

InChI=1/C15H14O5S/c1-9-6-4-5-7-10(9)14(16)20-11-8-12(18-2)21-13(11)15(17)19-3/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.908 kcal/mol

Physical Properties
Molecular Weight: 306.338 g/mol	logS: -4.5229	SlogP: 3.07092	Reactive groups: 0

Topological Properties
Globularity: 0.0112528	Sterimol/B1: 2.34482	Sterimol/B2: 2.53396	Sterimol/B3: 3.55684
Sterimol/B4: 8.34724	Sterimol/L: 14.1251

Surface and Volume Properties
Accessible surface: 532.541	Positive charged surface: 350.975	Negative charged surface: 181.565	Volume: 271.875
Hydrophobic surface: 472.277	Hydrophilic surface: 60.264

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.