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MMsINC code: MMs01776835

Type: Ionized
Formula: C₁₁H₂₃N₂O₆S+

SMILES:

S(CC(O)C[NH3+])C1OC(CO)C(O)C(O)C1NC(=O)C

InChI:

InChI=1/C11H22N2O6S/c1-5(15)13-8-10(18)9(17)7(3-14)19-11(8)20-4-6(16)2-12/h6-11,14,16-18H,2-4,12H2,1H3,(H,13,15)/p+1/t6-,7-,8-,9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0164 kcal/mol

Physical Properties
Molecular Weight: 311.379 g/mol	logS: 0.20863	SlogP: -3.7339	Reactive groups: 0

Topological Properties
Globularity: 0.101265	Sterimol/B1: 2.24651	Sterimol/B2: 2.78089	Sterimol/B3: 4.37702
Sterimol/B4: 9.0814	Sterimol/L: 13.7261

Surface and Volume Properties
Accessible surface: 528.151	Positive charged surface: 384.333	Negative charged surface: 143.818	Volume: 277.75
Hydrophobic surface: 253.868	Hydrophilic surface: 274.283

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
Chiral centers: 6

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs01776834
IBS-ZINC01816534