MMsINC Database Search


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MMsINC code: MMs02334246

Type: Neutral
Formula: C₂₁H₁₈O₂S

SMILES:

S(=O)(=O)(C1CC1(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18O2S/c22-24(23,19-14-8-3-9-15-19)20-16-21(20,17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,20H,16H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.429 kcal/mol

Physical Properties
Molecular Weight: 334.439 g/mol	logS: -5.22257	SlogP: 4.2189	Reactive groups: 0

Topological Properties
Globularity: 0.16569	Sterimol/B1: 2.43639	Sterimol/B2: 3.18106	Sterimol/B3: 4.96001
Sterimol/B4: 9.36732	Sterimol/L: 14.6543

Surface and Volume Properties
Accessible surface: 559.677	Positive charged surface: 300.875	Negative charged surface: 258.802	Volume: 324.25
Hydrophobic surface: 511.797	Hydrophilic surface: 47.88

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.