MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02675280

Type: Neutral
Formula: C₁₁H₁₄O₂S

SMILES:

S(=O)(=O)(C1(CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C11H14O2S/c1-9-3-5-10(6-4-9)14(12,13)11(2)7-8-11/h3-6H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5726 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -2.87908	SlogP: 2.32122	Reactive groups: 0

Topological Properties
Globularity: 0.128236	Sterimol/B1: 3.05096	Sterimol/B2: 3.65536	Sterimol/B3: 3.72572
Sterimol/B4: 4.6427	Sterimol/L: 12.417

Surface and Volume Properties
Accessible surface: 409.364	Positive charged surface: 220.674	Negative charged surface: 188.69	Volume: 204
Hydrophobic surface: 318.51	Hydrophilic surface: 90.854

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.