MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00485326

Type: Ionized
Formula: C₁₂H₂₀N₃O₄S-

SMILES:

S(CCC(N)C(=O)N1CCCC1C(=O)NCC(=O)[O-])C

InChI:

InChI=1/C12H21N3O4S/c1-20-6-4-8(13)12(19)15-5-2-3-9(15)11(18)14-7-10(16)17/h8-9H,2-7,13H2,1H3,(H,14,18)(H,16,17)/p-1/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0374 kcal/mol

Physical Properties
Molecular Weight: 302.375 g/mol	logS: -1.52337	SlogP: -2.0761	Reactive groups: 0

Topological Properties
Globularity: 0.12537	Sterimol/B1: 2.37562	Sterimol/B2: 3.92875	Sterimol/B3: 5.93688
Sterimol/B4: 6.39535	Sterimol/L: 16.0759

Surface and Volume Properties
Accessible surface: 547.389	Positive charged surface: 345.3	Negative charged surface: 202.089	Volume: 279
Hydrophobic surface: 307.225	Hydrophilic surface: 240.164

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00485325
BACHEM-ZINC04899785