MMsINC Database Search


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

MMsINC code: MMs02633327

Type: Ionized
Formula: C₁₅H₂₁O₄S₂-

SMILES:

S(=O)(=O)(C(C)(C)C)c1c(cccc1SC(C)(C)C)C(=O)[O-]

InChI:

InChI=1/C15H22O4S2/c1-14(2,3)20-11-9-7-8-10(13(16)17)12(11)21(18,19)15(4,5)6/h7-9H,1-6H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7477 kcal/mol

Physical Properties
Molecular Weight: 329.461 g/mol	logS: -4.74008	SlogP: 2.5129	Reactive groups: 0

Topological Properties
Globularity: 0.193382	Sterimol/B1: 3.02848	Sterimol/B2: 4.52159	Sterimol/B3: 4.97129
Sterimol/B4: 5.90116	Sterimol/L: 12.3792

Surface and Volume Properties
Accessible surface: 507.332	Positive charged surface: 287.054	Negative charged surface: 220.279	Volume: 306.625
Hydrophobic surface: 317.375	Hydrophilic surface: 189.957

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02633326
PUBCHEM-ZINC00113062