MMsINC Database Search


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

MMsINC code: MMs03080764

Type: Ionized
Formula: C₉H₁₃N₂O₄S-

SMILES:

S(N=O)CC(C(=O)N1CCCC1C(=O)[O-])C

InChI:

InChI=1/C9H14N2O4S/c1-6(5-16-10-15)8(12)11-4-2-3-7(11)9(13)14/h6-7H,2-5H2,1H3,(H,13,14)/p-1/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0262 kcal/mol

Physical Properties
Molecular Weight: 245.279 g/mol	logS: -2.0807	SlogP: -0.222	Reactive groups: 0

Topological Properties
Globularity: 0.106804	Sterimol/B1: 2.39925	Sterimol/B2: 2.53835	Sterimol/B3: 4.46604
Sterimol/B4: 5.79702	Sterimol/L: 13.4183

Surface and Volume Properties
Accessible surface: 429.864	Positive charged surface: 208.07	Negative charged surface: 221.793	Volume: 212.375
Hydrophobic surface: 317.482	Hydrophilic surface: 112.382

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03080763
PUBCHEM-ZINC03871856