MMsINC Database Search


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MMsINC code: MMs03076314

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3342 kcal/mol

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

Topological Properties
Globularity: 0.165786	Sterimol/B1: 2.04571	Sterimol/B2: 3.63277	Sterimol/B3: 4.71845
Sterimol/B4: 4.81901	Sterimol/L: 12.2654

Surface and Volume Properties
Accessible surface: 431.693	Positive charged surface: 210.68	Negative charged surface: 221.013	Volume: 213
Hydrophobic surface: 314.676	Hydrophilic surface: 117.017

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:

MMs03076313
PUBCHEM-ZINC03792809