MMsINC Database Search


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MMsINC code: MMs01409102

Type: Neutral
Formula: C₁₆H₁₆O₅S

SMILES:

s1ccc(C)c1C(OCC(=O)c1ccc(OC)cc1OC)=O

InChI:

InChI=1/C16H16O5S/c1-10-6-7-22-15(10)16(18)21-9-13(17)12-5-4-11(19-2)8-14(12)20-3/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0884 kcal/mol

Physical Properties
Molecular Weight: 320.365 g/mol	logS: -3.93376	SlogP: 3.11342	Reactive groups: 0

Topological Properties
Globularity: 0.00815773	Sterimol/B1: 2.38159	Sterimol/B2: 2.50214	Sterimol/B3: 2.51278
Sterimol/B4: 7.84266	Sterimol/L: 17.6957

Surface and Volume Properties
Accessible surface: 571.597	Positive charged surface: 366.275	Negative charged surface: 205.322	Volume: 290
Hydrophobic surface: 495.446	Hydrophilic surface: 76.151

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.