MMsINC Database Search


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MMsINC code: MMs02349293

Type: Neutral
Formula: C₁₈H₁₈O₂S

SMILES:

S(=O)(=O)(C=1CCCCC=1c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H18O2S/c19-21(20,16-11-5-2-6-12-16)18-14-8-7-13-17(18)15-9-3-1-4-10-15/h1-6,9-12H,7-8,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2339 kcal/mol

Physical Properties
Molecular Weight: 298.406 g/mol	logS: -4.5041	SlogP: 4.4456	Reactive groups: 0

Topological Properties
Globularity: 0.216607	Sterimol/B1: 2.45633	Sterimol/B2: 3.58962	Sterimol/B3: 4.3548
Sterimol/B4: 8.79512	Sterimol/L: 12.2371

Surface and Volume Properties
Accessible surface: 504.14	Positive charged surface: 303.835	Negative charged surface: 200.306	Volume: 289.125
Hydrophobic surface: 468.281	Hydrophilic surface: 35.859

Pharmacophoric Properties
Hydrogen bond donors: 0	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.