MMsINC Database Search


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MMsINC code: MMs03332322

Type: Neutral
Formula: C₁₅H₁₆O₂S

SMILES:

S(=O)(=O)(C(Cc1ccccc1)c1ccccc1)C

InChI:

InChI=1/C15H16O2S/c1-18(16,17)15(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h2-11,15H,12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1127 kcal/mol

Physical Properties
Molecular Weight: 260.357 g/mol	logS: -3.29898	SlogP: 3.11047	Reactive groups: 0

Topological Properties
Globularity: 0.157671	Sterimol/B1: 2.47834	Sterimol/B2: 2.57169	Sterimol/B3: 5.19828
Sterimol/B4: 6.23609	Sterimol/L: 14.1921

Surface and Volume Properties
Accessible surface: 465.353	Positive charged surface: 257.266	Negative charged surface: 208.087	Volume: 252.375
Hydrophobic surface: 424.976	Hydrophilic surface: 40.377

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.