MMsINC Database Search


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MMsINC code: MMs01408724

Type: Neutral
Formula: C₂₀H₂₂O₃S

SMILES:

s1c2CCC(Cc2cc1C(OCC(=O)c1ccc(cc1)CC)=O)C

InChI:

InChI=1/C20H22O3S/c1-3-14-5-7-15(8-6-14)17(21)12-23-20(22)19-11-16-10-13(2)4-9-18(16)24-19/h5-8,11,13H,3-4,9-10,12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1849 kcal/mol

Physical Properties
Molecular Weight: 342.459 g/mol	logS: -6.2657	SlogP: 4.47491	Reactive groups: 0

Topological Properties
Globularity: 0.0126895	Sterimol/B1: 2.02623	Sterimol/B2: 3.35804	Sterimol/B3: 3.88693
Sterimol/B4: 4.50001	Sterimol/L: 21.8574

Surface and Volume Properties
Accessible surface: 625.998	Positive charged surface: 390.732	Negative charged surface: 235.267	Volume: 335.375
Hydrophobic surface: 505.352	Hydrophilic surface: 120.646

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.