MMsINC Database Search


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MMsINC code: MMs02271406

Type: Neutral
Formula: C₁₉H₂₀O₄S

SMILES:

S(Cc1ccc(cc1)C(OCC)=O)c1ccccc1C(OCC)=O

InChI:

InChI=1/C19H20O4S/c1-3-22-18(20)15-11-9-14(10-12-15)13-24-17-8-6-5-7-16(17)19(21)23-4-2/h5-12H,3-4,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5657 kcal/mol

Physical Properties
Molecular Weight: 344.431 g/mol	logS: -5.59206	SlogP: 4.5987	Reactive groups: 0

Topological Properties
Globularity: 0.0428431	Sterimol/B1: 2.11364	Sterimol/B2: 4.66318	Sterimol/B3: 5.51006
Sterimol/B4: 7.35432	Sterimol/L: 19.1612

Surface and Volume Properties
Accessible surface: 643.639	Positive charged surface: 408.357	Negative charged surface: 235.282	Volume: 332.375
Hydrophobic surface: 505.794	Hydrophilic surface: 137.845

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.