MMsINC Database Search


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MMsINC code: MMs01343660

Type: Neutral
Formula: C₂₀H₁₆O₃S

SMILES:

s1cc(cc1)CC(OC(C(=O)c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C20H16O3S/c21-18(13-15-11-12-24-14-15)23-20(17-9-5-2-6-10-17)19(22)16-7-3-1-4-8-16/h1-12,14,20H,13H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4142 kcal/mol

Physical Properties
Molecular Weight: 336.411 g/mol	logS: -5.34898	SlogP: 4.55347	Reactive groups: 1

Topological Properties
Globularity: 0.138616	Sterimol/B1: 2.55066	Sterimol/B2: 4.01617	Sterimol/B3: 4.23459
Sterimol/B4: 8.6706	Sterimol/L: 15.8305

Surface and Volume Properties
Accessible surface: 595.64	Positive charged surface: 291.782	Negative charged surface: 303.858	Volume: 321.625
Hydrophobic surface: 541.525	Hydrophilic surface: 54.115

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.