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MMsINC code: MMs03321122

Type: Ionized
Formula: C₁₀H₁₇N₂O₅S-

SMILES:

S(NC(=O)C)CC(NC(OC(C)(C)C)=O)C(=O)[O-]

InChI:

InChI=1/C10H18N2O5S/c1-6(13)12-18-5-7(8(14)15)11-9(16)17-10(2,3)4/h7H,5H2,1-4H3,(H,11,16)(H,12,13)(H,14,15)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.274 kcal/mol

Physical Properties
Molecular Weight: 277.321 g/mol	logS: -2.36158	SlogP: -0.5861	Reactive groups: 0

Topological Properties
Globularity: 0.141757	Sterimol/B1: 2.13588	Sterimol/B2: 3.00092	Sterimol/B3: 4.80936
Sterimol/B4: 8.67554	Sterimol/L: 12.5442

Surface and Volume Properties
Accessible surface: 489.273	Positive charged surface: 278.663	Negative charged surface: 210.61	Volume: 248.875
Hydrophobic surface: 255.021	Hydrophilic surface: 234.252

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

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:

MMs03321121
PUBCHEM-ZINC05602324