MMsINC Database Search


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

MMsINC code: MMs00433377

Type: Ionized
Formula: C₁₀H₁₄O₃S₂

SMILES:

[S+](C(CS(=O)(=O)[O-])c1ccccc1)(C)C

InChI:

InChI=1/C10H14O3S2/c1-14(2)10(8-15(11,12)13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.60246 kcal/mol

Physical Properties
Molecular Weight: 246.351 g/mol	logS: -2.31201	SlogP: 1.2463	Reactive groups: 0

Topological Properties
Globularity: 0.334831	Sterimol/B1: 2.14153	Sterimol/B2: 3.9505	Sterimol/B3: 5.28412
Sterimol/B4: 5.78362	Sterimol/L: 11.8137

Surface and Volume Properties
Accessible surface: 412.685	Positive charged surface: 216.088	Negative charged surface: 196.597	Volume: 216.5
Hydrophobic surface: 270.519	Hydrophilic surface: 142.166

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

Parent related molecule:

MMs00433376
ASINEX-ZINC05003884