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MMsINC code: MMs00482862

Type: Ionized
Formula: C₁₀H₁₇N₂O₅S-

SMILES:

S(CCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)[O-])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3338 kcal/mol

Physical Properties
Molecular Weight: 277.321 g/mol	logS: -1.22	SlogP: -3.8852	Reactive groups: 0

Topological Properties
Globularity: 0.0555084	Sterimol/B1: 2.03908	Sterimol/B2: 2.85678	Sterimol/B3: 3.3306
Sterimol/B4: 8.39298	Sterimol/L: 14.5938

Surface and Volume Properties
Accessible surface: 508.391	Positive charged surface: 288.797	Negative charged surface: 219.594	Volume: 245.5
Hydrophobic surface: 213.041	Hydrophilic surface: 295.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
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:

MMs00482861
BACHEM-ZINC02384789