MMsINC Database Search


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MMsINC code: MMs02337948

Type: Neutral
Formula: C₁₉H₂₂O₃S

SMILES:

S(CCOC(=O)C(O)(c1ccccc1C)c1ccccc1C)C

InChI:

InChI=1/C19H22O3S/c1-14-8-4-6-10-16(14)19(21,18(20)22-12-13-23-3)17-11-7-5-9-15(17)2/h4-11,21H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.043 kcal/mol

Physical Properties
Molecular Weight: 330.448 g/mol	logS: -5.27169	SlogP: 3.75704	Reactive groups: 0

Topological Properties
Globularity: 0.141037	Sterimol/B1: 2.62006	Sterimol/B2: 3.37261	Sterimol/B3: 4.97292
Sterimol/B4: 9.57773	Sterimol/L: 15.9021

Surface and Volume Properties
Accessible surface: 581.264	Positive charged surface: 341.383	Negative charged surface: 239.882	Volume: 322.875
Hydrophobic surface: 507.919	Hydrophilic surface: 73.345

Pharmacophoric Properties
Hydrogen bond donors: 1	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.