MMsINC Database Search


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

MMsINC code: MMs03523621

Type: Neutral
Formula: C₁₀H₁₂O₂S

SMILES:

S(=O)(=O)(\C=C\c1ccc(cc1)C)C

InChI:

InChI=1/C10H12O2S/c1-9-3-5-10(6-4-9)7-8-13(2,11)12/h3-8H,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.696 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -2.2161	SlogP: 2.01032	Reactive groups: 0

Topological Properties
Globularity: 0.043468	Sterimol/B1: 3.04251	Sterimol/B2: 3.17616	Sterimol/B3: 3.80544
Sterimol/B4: 4.49148	Sterimol/L: 13.4868

Surface and Volume Properties
Accessible surface: 410.821	Positive charged surface: 204.584	Negative charged surface: 206.237	Volume: 186.25
Hydrophobic surface: 339.672	Hydrophilic surface: 71.149

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.