MMsINC Database Search


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MMsINC code: MMs03483713

Type: Neutral
Formula: C₂₀H₁₆O₂S

SMILES:

s1c2c(cccc2)c(O)c1C(=O)\C=C\1/CCc2c(C/1)cccc2

InChI:

InChI=1/C20H16O2S/c21-17(20-19(22)16-7-3-4-8-18(16)23-20)12-13-9-10-14-5-1-2-6-15(14)11-13/h1-8,12,22H,9-11H2/b13-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0215 kcal/mol

Physical Properties
Molecular Weight: 320.412 g/mol	logS: -6.33211	SlogP: 4.90484	Reactive groups: 1

Topological Properties
Globularity: 0.0386968	Sterimol/B1: 2.097	Sterimol/B2: 3.59221	Sterimol/B3: 4.67236
Sterimol/B4: 5.27626	Sterimol/L: 17.4182

Surface and Volume Properties
Accessible surface: 563.735	Positive charged surface: 306.298	Negative charged surface: 251.566	Volume: 304.25
Hydrophobic surface: 499.186	Hydrophilic surface: 64.549

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.