MMsINC Database Search


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MMsINC code: MMs01320988

Type: Neutral
Formula: C₁₇H₁₆O₅S

SMILES:

s1cccc1C(=O)CCC(OCC(=O)c1ccc(OC)cc1)=O

InChI:

InChI=1/C17H16O5S/c1-21-13-6-4-12(5-7-13)15(19)11-22-17(20)9-8-14(18)16-3-2-10-23-16/h2-7,10H,8-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8686 kcal/mol

Physical Properties
Molecular Weight: 332.376 g/mol	logS: -3.8181	SlogP: 3.1457	Reactive groups: 1

Topological Properties
Globularity: 0.0053453	Sterimol/B1: 2.37509	Sterimol/B2: 2.377	Sterimol/B3: 2.50048
Sterimol/B4: 6.19739	Sterimol/L: 21.3265

Surface and Volume Properties
Accessible surface: 600.56	Positive charged surface: 339.803	Negative charged surface: 260.757	Volume: 302.75
Hydrophobic surface: 481.286	Hydrophilic surface: 119.274

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.