MMsINC Database Search


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

MMsINC code: MMs02228891

Type: Neutral
Formula: C₁₃H₁₄O₃S₂

SMILES:

s1cccc1C(O)(CS(=O)(=O)C)c1ccccc1

InChI:

InChI=1/C13H14O3S2/c1-18(15,16)10-13(14,12-8-5-9-17-12)11-6-3-2-4-7-11/h2-9,14H,10H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7477 kcal/mol

Physical Properties
Molecular Weight: 282.384 g/mol	logS: -2.84164	SlogP: 2.3401	Reactive groups: 0

Topological Properties
Globularity: 0.231068	Sterimol/B1: 2.37785	Sterimol/B2: 3.64201	Sterimol/B3: 3.9425
Sterimol/B4: 8.19107	Sterimol/L: 12.6198

Surface and Volume Properties
Accessible surface: 460.516	Positive charged surface: 235.667	Negative charged surface: 224.849	Volume: 247.875
Hydrophobic surface: 390.253	Hydrophilic surface: 70.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.