MMsINC Database Search


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MMsINC code: MMs02637517

Type: Neutral
Formula: C₁₅H₁₆O₂S

SMILES:

S(=O)(=O)(c1cc(C)c(cc1C)C)c1ccccc1

InChI:

InChI=1/C15H16O2S/c1-11-9-13(3)15(10-12(11)2)18(16,17)14-7-5-4-6-8-14/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2907 kcal/mol

Physical Properties
Molecular Weight: 260.357 g/mol	logS: -4.45774	SlogP: 3.44466	Reactive groups: 0

Topological Properties
Globularity: 0.136477	Sterimol/B1: 2.46535	Sterimol/B2: 3.6707	Sterimol/B3: 5.14709
Sterimol/B4: 5.56418	Sterimol/L: 12.8938

Surface and Volume Properties
Accessible surface: 460.999	Positive charged surface: 239.37	Negative charged surface: 221.629	Volume: 250
Hydrophobic surface: 406.303	Hydrophilic surface: 54.696

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.