MMsINC Database Search


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MMsINC code: MMs03687590

Type: Ionized
Formula: C₇H₁₁N₂O₄S-

SMILES:

S(CC(NC(=O)C)C(=O)[O-])C(=O)NC

InChI:

InChI=1/C7H12N2O4S/c1-4(10)9-5(6(11)12)3-14-7(13)8-2/h5H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.909736 kcal/mol

Physical Properties
Molecular Weight: 219.241 g/mol	logS: -1.24717	SlogP: -1.6864	Reactive groups: 0

Topological Properties
Globularity: 0.0697953	Sterimol/B1: 2.51295	Sterimol/B2: 2.58396	Sterimol/B3: 3.70013
Sterimol/B4: 7.47718	Sterimol/L: 12.6873

Surface and Volume Properties
Accessible surface: 423.477	Positive charged surface: 257.386	Negative charged surface: 166.091	Volume: 186
Hydrophobic surface: 213.931	Hydrophilic surface: 209.546

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03687589
PUBCHEM-ZINC06363377