MMsINC Database Search


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MMsINC code: MMs00483262

Type: Ionized
Formula: C₁₀H₁₆N₂O₅S-2

SMILES:

S(CCC(N)C(=O)NC(CCC(=O)[O-])C(=O)[O-])C

InChI:

InChI=1/C10H18N2O5S/c1-18-5-4-6(11)9(15)12-7(10(16)17)2-3-8(13)14/h6-7H,2-5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/p-2/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.04 kcal/mol

Physical Properties
Molecular Weight: 276.313 g/mol	logS: -1.24439	SlogP: -3.1684	Reactive groups: 0

Topological Properties
Globularity: 0.0672261	Sterimol/B1: 3.22115	Sterimol/B2: 3.59261	Sterimol/B3: 5.02485
Sterimol/B4: 5.06542	Sterimol/L: 14.8752

Surface and Volume Properties
Accessible surface: 505.218	Positive charged surface: 260.661	Negative charged surface: 244.557	Volume: 243.125
Hydrophobic surface: 207.881	Hydrophilic surface: 297.337

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs00483261
BACHEM-ZINC02516118