MMsINC Database Search


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MMsINC code: MMs02324257

Type: Neutral
Formula: C₁₈H₁₈O₂S

SMILES:

S1(=O)(=O)CCCCC1=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H18O2S/c19-21(20)14-8-7-13-17(21)18(15-9-3-1-4-10-15)16-11-5-2-6-12-16/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)=83.2208 kcal/mol

Physical Properties
Molecular Weight: 298.406 g/mol	logS: -4.25277	SlogP: 3.86199	Reactive groups: 0

Topological Properties
Globularity: 0.223058	Sterimol/B1: 2.32142	Sterimol/B2: 3.48111	Sterimol/B3: 4.12322
Sterimol/B4: 9.75763	Sterimol/L: 11.4718

Surface and Volume Properties
Accessible surface: 507.063	Positive charged surface: 294.292	Negative charged surface: 212.771	Volume: 286
Hydrophobic surface: 463.684	Hydrophilic surface: 43.379

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.