MMsINC Database Search


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MMsINC code: MMs02197663

Type: Neutral
Formula: C₁₆H₁₆O₄S

SMILES:

s1cccc1C(Oc1ccccc1C(OCC(C)C)=O)=O

InChI:

InChI=1/C16H16O4S/c1-11(2)10-19-15(17)12-6-3-4-7-13(12)20-16(18)14-8-5-9-21-14/h3-9,11H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9244 kcal/mol

Physical Properties
Molecular Weight: 304.366 g/mol	logS: -4.41809	SlogP: 3.7801	Reactive groups: 0

Topological Properties
Globularity: 0.0604976	Sterimol/B1: 2.86231	Sterimol/B2: 3.01118	Sterimol/B3: 4.24523
Sterimol/B4: 9.24194	Sterimol/L: 14.0045

Surface and Volume Properties
Accessible surface: 557.984	Positive charged surface: 307.174	Negative charged surface: 250.81	Volume: 285.125
Hydrophobic surface: 467.881	Hydrophilic surface: 90.103

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.