MMsINC Database Search


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MMsINC code: MMs00506807

Type: Neutral
Formula: C₂₂H₂₀O₄S

SMILES:

S(=O)(=O)(C(CC(=O)c1ccccc1)c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C22H20O4S/c1-26-19-12-14-20(15-13-19)27(24,25)22(18-10-6-3-7-11-18)16-21(23)17-8-4-2-5-9-17/h2-15,22H,16H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.402 kcal/mol

Physical Properties
Molecular Weight: 380.464 g/mol	logS: -5.32502	SlogP: 4.5787	Reactive groups: 0

Topological Properties
Globularity: 0.0623362	Sterimol/B1: 2.41655	Sterimol/B2: 3.4699	Sterimol/B3: 4.51396
Sterimol/B4: 8.53929	Sterimol/L: 18.5256

Surface and Volume Properties
Accessible surface: 613.631	Positive charged surface: 363.29	Negative charged surface: 250.34	Volume: 358.625
Hydrophobic surface: 544.116	Hydrophilic surface: 69.515

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.