MMsINC Database Search


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

MMsINC code: MMs03041108

Type: Neutral
Formula: C₁₁H₁₄O₂S₂

SMILES:

S(Cc1ccccc1)C1CCS(=O)(=O)C1

InChI:

InChI=1/C11H14O2S2/c12-15(13)7-6-11(9-15)14-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7743 kcal/mol

Physical Properties
Molecular Weight: 242.363 g/mol	logS: -2.8121	SlogP: 2.3733	Reactive groups: 0

Topological Properties
Globularity: 0.0659684	Sterimol/B1: 3.0044	Sterimol/B2: 3.59467	Sterimol/B3: 3.77224
Sterimol/B4: 4.06858	Sterimol/L: 13.9543

Surface and Volume Properties
Accessible surface: 447.021	Positive charged surface: 236.852	Negative charged surface: 210.169	Volume: 220.125
Hydrophobic surface: 341.567	Hydrophilic surface: 105.454

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.