MMsINC Database Search


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MMsINC code: MMs02855521

Type: Ionized
Formula: C₇H₁₀NO₄S-

SMILES:

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

InChI:

InChI=1/C7H11NO4S/c1-4(9)8-6(7(11)12)3-13-5(2)10/h6H,3H2,1-2H3,(H,8,9)(H,11,12)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8093 kcal/mol

Physical Properties
Molecular Weight: 204.226 g/mol	logS: -1.41331	SlogP: -1.4793	Reactive groups: 0

Topological Properties
Globularity: 0.0920694	Sterimol/B1: 2.53354	Sterimol/B2: 2.58774	Sterimol/B3: 3.64775
Sterimol/B4: 7.34363	Sterimol/L: 11.8901

Surface and Volume Properties
Accessible surface: 396.965	Positive charged surface: 207.268	Negative charged surface: 189.697	Volume: 174.75
Hydrophobic surface: 206.927	Hydrophilic surface: 190.038

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02855520
PUBCHEM-ZINC02019971