MMsINC Database Search


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

MMsINC code: MMs02283121

Type: Neutral
Formula: C₁₀H₁₄O₄S₂

SMILES:

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

InChI:

InChI=1/C10H14O4S2/c1-9-3-5-10(6-4-9)16(13,14)8-7-15(2,11)12/h3-6H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5249 kcal/mol

Physical Properties
Molecular Weight: 262.35 g/mol	logS: -2.11066	SlogP: 0.81332	Reactive groups: 0

Topological Properties
Globularity: 0.0720413	Sterimol/B1: 2.81475	Sterimol/B2: 3.61562	Sterimol/B3: 3.62152
Sterimol/B4: 4.70492	Sterimol/L: 15.3013

Surface and Volume Properties
Accessible surface: 465.673	Positive charged surface: 225.327	Negative charged surface: 240.346	Volume: 222.5
Hydrophobic surface: 340.251	Hydrophilic surface: 125.422

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.