MMsINC Database Search


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MMsINC code: MMs00433375

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.6022 kcal/mol

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

Topological Properties
Globularity: 0.334866	Sterimol/B1: 2.40825	Sterimol/B2: 3.53181	Sterimol/B3: 4.3937
Sterimol/B4: 6.82755	Sterimol/L: 11.8139

Surface and Volume Properties
Accessible surface: 417.034	Positive charged surface: 214.941	Negative charged surface: 202.093	Volume: 216.625
Hydrophobic surface: 272.7	Hydrophilic surface: 144.334

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:

MMs00433374
ASINEX-ZINC05003883