MMsINC Database Search


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MMsINC code: MMs02361343

Type: Ionized
Formula: C₁₃H₂₀N₂O₄S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C(OCC[NH+](CC)CC)=O

InChI:

InChI=1/C13H19N2O4S/c1-3-15(4-2)9-10-19-13(16)11-5-7-12(8-6-11)20(14,17)18/h5-8H,3-4,9-10H2,1-2H3,(H-,14,17,18)/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8232 kcal/mol

Physical Properties
Molecular Weight: 300.379 g/mol	logS: -2.54553	SlogP: -0.2603	Reactive groups: 0

Topological Properties
Globularity: 0.0677966	Sterimol/B1: 2.50596	Sterimol/B2: 4.56176	Sterimol/B3: 4.69837
Sterimol/B4: 5.31574	Sterimol/L: 15.3896

Surface and Volume Properties
Accessible surface: 541.118	Positive charged surface: 314.526	Negative charged surface: 226.593	Volume: 281.125
Hydrophobic surface: 342.529	Hydrophilic surface: 198.589

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

MMs02361342
NCID-ZINC01748019