MMsINC Database Search


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MMsINC code: MMs02688810

Type: Neutral
Formula: C₂₀H₂₂O₂S

SMILES:

S(=O)(=O)(C1(CCCC=C1)Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H22O2S/c1-17-10-12-19(13-11-17)23(21,22)20(14-6-3-7-15-20)16-18-8-4-2-5-9-18/h2,4-6,8-14H,3,7,15-16H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2566 kcal/mol

Physical Properties
Molecular Weight: 326.46 g/mol	logS: -5.08243	SlogP: 4.49029	Reactive groups: 0

Topological Properties
Globularity: 0.188464	Sterimol/B1: 3.44549	Sterimol/B2: 3.5858	Sterimol/B3: 5.01042
Sterimol/B4: 6.46036	Sterimol/L: 14.6048

Surface and Volume Properties
Accessible surface: 541.605	Positive charged surface: 327.651	Negative charged surface: 213.954	Volume: 321.625
Hydrophobic surface: 500.963	Hydrophilic surface: 40.642

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.