MMsINC Database Search


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MMsINC code: MMs02452749

Type: Neutral
Formula: C₁₃H₁₈O₂S

SMILES:

S1(=O)(=O)C(C(CC1(C)C)C)c1ccccc1

InChI:

InChI=1/C13H18O2S/c1-10-9-13(2,3)16(14,15)12(10)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.744 kcal/mol

Physical Properties
Molecular Weight: 238.351 g/mol	logS: -2.87818	SlogP: 3.0564	Reactive groups: 0

Topological Properties
Globularity: 0.201488	Sterimol/B1: 2.36522	Sterimol/B2: 3.76025	Sterimol/B3: 4.12114
Sterimol/B4: 5.92876	Sterimol/L: 12.3277

Surface and Volume Properties
Accessible surface: 415.675	Positive charged surface: 243.177	Negative charged surface: 172.498	Volume: 229.75
Hydrophobic surface: 317.401	Hydrophilic surface: 98.274

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.