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MMsINC code: MMs03133791

Type: Ionized
Formula: C₈H₁₅N₂O₄S-

SMILES:

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

InChI:

InChI=1/C8H16N2O4S/c1-15-3-2-5(9)7(12)10-6(4-11)8(13)14/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/p-1/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6077 kcal/mol

Physical Properties
Molecular Weight: 235.284 g/mol	logS: -0.70187	SlogP: -2.7062	Reactive groups: 0

Topological Properties
Globularity: 0.0618869	Sterimol/B1: 2.84592	Sterimol/B2: 3.35729	Sterimol/B3: 3.81591
Sterimol/B4: 4.59828	Sterimol/L: 15.4266

Surface and Volume Properties
Accessible surface: 458.707	Positive charged surface: 275.199	Negative charged surface: 183.507	Volume: 211
Hydrophobic surface: 202.534	Hydrophilic surface: 256.173

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

search links for this molecule:

Parent related molecule:

MMs03133790
PUBCHEM-ZINC04557150