MMsINC Database Search


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MMsINC code: MMs02242121

Type: Ionized
Formula: C₁₀H₁₃N₂O₆S₃-

SMILES:

S(=O)(=O)(NCCSS(=O)(=O)[O-])c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C10H14N2O6S3/c1-8(13)12-9-2-4-10(5-3-9)20(14,15)11-6-7-19-21(16,17)18/h2-5,11H,6-7H2,1H3,(H,12,13)(H,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.87883 kcal/mol

Physical Properties
Molecular Weight: 353.42 g/mol	logS: -2.62818	SlogP: 0.1167	Reactive groups: 0

Topological Properties
Globularity: 0.0691565	Sterimol/B1: 3.42725	Sterimol/B2: 4.40313	Sterimol/B3: 4.44697
Sterimol/B4: 6.92661	Sterimol/L: 15.4706

Surface and Volume Properties
Accessible surface: 536.343	Positive charged surface: 226.193	Negative charged surface: 310.15	Volume: 272.625
Hydrophobic surface: 247.301	Hydrophilic surface: 289.042

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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:

MMs02242120
NCID-ZINC01585836