MMsINC Database Search


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

MMsINC code: MMs02101152

Type: Neutral
Formula: C₁₄H₁₂O₄S₂

SMILES:

s1c2S(=O)(=O)CCC(OC(=O)c3ccccc3)c2cc1

InChI:

InChI=1/C14H12O4S2/c15-13(10-4-2-1-3-5-10)18-12-7-9-20(16,17)14-11(12)6-8-19-14/h1-6,8,12H,7,9H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5905 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -3.99082	SlogP: 2.9191	Reactive groups: 0

Topological Properties
Globularity: 0.096946	Sterimol/B1: 3.18452	Sterimol/B2: 3.72582	Sterimol/B3: 4.02076
Sterimol/B4: 5.85883	Sterimol/L: 14.8757

Surface and Volume Properties
Accessible surface: 494.914	Positive charged surface: 214.492	Negative charged surface: 280.422	Volume: 258.75
Hydrophobic surface: 401.011	Hydrophilic surface: 93.903

Pharmacophoric Properties
Hydrogen bond donors: 0	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.