MMsINC Database Search


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MMsINC code: MMs02301853

Type: Neutral
Formula: C₁₇H₂₀O₂S

SMILES:

S(=O)(=O)(C(c1ccccc1)c1ccccc1)CC(C)C

InChI:

InChI=1/C17H20O2S/c1-14(2)13-20(18,19)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5984 kcal/mol

Physical Properties
Molecular Weight: 288.411 g/mol	logS: -3.96826	SlogP: 3.9423	Reactive groups: 0

Topological Properties
Globularity: 0.219796	Sterimol/B1: 2.65662	Sterimol/B2: 3.17732	Sterimol/B3: 5.25215
Sterimol/B4: 7.5115	Sterimol/L: 13.9721

Surface and Volume Properties
Accessible surface: 522.628	Positive charged surface: 298.745	Negative charged surface: 223.883	Volume: 287.25
Hydrophobic surface: 445.534	Hydrophilic surface: 77.094

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.