MMsINC Database Search


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MMsINC code: MMs02824125

Type: Ionized
Formula: C₁₀H₁₆NO₄S₂-

SMILES:

S1CC(NC1CCSCC(OCC)=O)C(=O)[O-]

InChI:

InChI=1/C10H17NO4S2/c1-2-15-9(12)6-16-4-3-8-11-7(5-17-8)10(13)14/h7-8,11H,2-6H2,1H3,(H,13,14)/p-1/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2485 kcal/mol

Physical Properties
Molecular Weight: 278.373 g/mol	logS: -2.56425	SlogP: -0.5462	Reactive groups: 1

Topological Properties
Globularity: 0.0417284	Sterimol/B1: 2.74701	Sterimol/B2: 3.73716	Sterimol/B3: 4.03539
Sterimol/B4: 4.71231	Sterimol/L: 17.4276

Surface and Volume Properties
Accessible surface: 513.86	Positive charged surface: 319.003	Negative charged surface: 194.857	Volume: 246
Hydrophobic surface: 280.27	Hydrophilic surface: 233.59

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02824124
PUBCHEM-ZINC01846343