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MMsINC code: MMs00484152

Type: Ionized
Formula: C₁₀H₁₈N₃O₄S-

SMILES:

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

InChI:

InChI=1/C10H19N3O4S/c1-18-5-4-6(11)9(15)13-7(10(16)17)2-3-8(12)14/h6-7H,2-5,11H2,1H3,(H2,12,14)(H,13,15)(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)=31.9654 kcal/mol

Physical Properties
Molecular Weight: 276.337 g/mol	logS: -1.26666	SlogP: -2.433	Reactive groups: 0

Topological Properties
Globularity: 0.0606561	Sterimol/B1: 3.24937	Sterimol/B2: 3.50681	Sterimol/B3: 4.50987
Sterimol/B4: 5.94352	Sterimol/L: 15.4717

Surface and Volume Properties
Accessible surface: 515.265	Positive charged surface: 309.102	Negative charged surface: 206.163	Volume: 249.875
Hydrophobic surface: 207.876	Hydrophilic surface: 307.389

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	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

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Parent related molecule:

MMs00484151
BACHEM-ZINC02561071