MMsINC Database Search


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MMsINC code: MMs01652761

Type: Neutral
Formula: C₂₀H₂₂O₃S

SMILES:

S(CCC(OCC(=O)c1cc(C)c(cc1)C)=O)c1ccc(cc1)C

InChI:

InChI=1/C20H22O3S/c1-14-4-8-18(9-5-14)24-11-10-20(22)23-13-19(21)17-7-6-15(2)16(3)12-17/h4-9,12H,10-11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7877 kcal/mol

Physical Properties
Molecular Weight: 342.459 g/mol	logS: -6.21738	SlogP: 4.52016	Reactive groups: 1

Topological Properties
Globularity: 0.00543255	Sterimol/B1: 2.3788	Sterimol/B2: 2.51229	Sterimol/B3: 2.56336
Sterimol/B4: 5.97402	Sterimol/L: 21.803

Surface and Volume Properties
Accessible surface: 653.926	Positive charged surface: 374.713	Negative charged surface: 279.212	Volume: 342.875
Hydrophobic surface: 542.747	Hydrophilic surface: 111.179

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.