MMsINC Database Search


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MMsINC code: MMs01338026

Type: Neutral
Formula: C₁₆H₁₀O₅S

SMILES:

s1cccc1C(=O)COC(=O)C=1Oc2c(cccc2)C(=O)C=1

InChI:

InChI=1/C16H10O5S/c17-11-8-14(21-13-5-2-1-4-10(11)13)16(19)20-9-12(18)15-6-3-7-22-15/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0029 kcal/mol

Physical Properties
Molecular Weight: 314.317 g/mol	logS: -5.09468	SlogP: 2.6332	Reactive groups: 1

Topological Properties
Globularity: 0.00201507	Sterimol/B1: 2.2967	Sterimol/B2: 2.30639	Sterimol/B3: 3.49357
Sterimol/B4: 5.94759	Sterimol/L: 17.9257

Surface and Volume Properties
Accessible surface: 541.894	Positive charged surface: 249.47	Negative charged surface: 292.424	Volume: 268.75
Hydrophobic surface: 416.304	Hydrophilic surface: 125.59

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.