MMsINC Database Search


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MMsINC code: MMs01431708

Type: Neutral
Formula: C₁₉H₂₀O₅S

SMILES:

S(C)c1ccc(cc1)COC(=O)COc1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C19H20O5S/c1-13(20)15-6-9-17(18(10-15)22-2)23-12-19(21)24-11-14-4-7-16(25-3)8-5-14/h4-10H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8612 kcal/mol

Physical Properties
Molecular Weight: 360.43 g/mol	logS: -4.99538	SlogP: 4.0083	Reactive groups: 1

Topological Properties
Globularity: 0.030914	Sterimol/B1: 1.969	Sterimol/B2: 3.43273	Sterimol/B3: 4.02876
Sterimol/B4: 8.86892	Sterimol/L: 20.4615

Surface and Volume Properties
Accessible surface: 660.097	Positive charged surface: 399.029	Negative charged surface: 261.067	Volume: 339.75
Hydrophobic surface: 513.571	Hydrophilic surface: 146.526

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.