MMsINC Database Search


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MMsINC code: MMs02637704

Type: Neutral
Formula: C₁₃H₂₀O₂S

SMILES:

S(=O)(=O)(C(C)(C)C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C13H20O2S/c1-9-7-10(2)12(11(3)8-9)16(14,15)13(4,5)6/h7-8H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1923 kcal/mol

Physical Properties
Molecular Weight: 240.367 g/mol	logS: -3.30206	SlogP: 3.18406	Reactive groups: 0

Topological Properties
Globularity: 0.158575	Sterimol/B1: 2.89394	Sterimol/B2: 4.36918	Sterimol/B3: 4.76039
Sterimol/B4: 4.78094	Sterimol/L: 12.2635

Surface and Volume Properties
Accessible surface: 428.046	Positive charged surface: 258.899	Negative charged surface: 169.147	Volume: 240.125
Hydrophobic surface: 344.501	Hydrophilic surface: 83.545

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.