MMsINC Database Search


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MMsINC code: MMs01705713

Type: Neutral
Formula: C₁₆H₁₄O₄S

SMILES:

s1ccc(-c2ccc(cc2)C)c1C(OC1CCOC1=O)=O

InChI:

InChI=1/C16H14O4S/c1-10-2-4-11(5-3-10)12-7-9-21-14(12)16(18)20-13-6-8-19-15(13)17/h2-5,7,9,13H,6,8H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4095 kcal/mol

Physical Properties
Molecular Weight: 302.35 g/mol	logS: -5.23236	SlogP: 3.19582	Reactive groups: 0

Topological Properties
Globularity: 0.0705795	Sterimol/B1: 2.3773	Sterimol/B2: 3.16282	Sterimol/B3: 4.03594
Sterimol/B4: 9.29155	Sterimol/L: 14.7831

Surface and Volume Properties
Accessible surface: 528.058	Positive charged surface: 291.942	Negative charged surface: 236.116	Volume: 273.25
Hydrophobic surface: 450.514	Hydrophilic surface: 77.544

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.