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MMsINC code: MMs03587292

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8081 kcal/mol

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

Topological Properties
Globularity: 0.0919901	Sterimol/B1: 2.53303	Sterimol/B2: 2.58979	Sterimol/B3: 3.64658
Sterimol/B4: 7.34121	Sterimol/L: 11.8936

Surface and Volume Properties
Accessible surface: 400.99	Positive charged surface: 209.541	Negative charged surface: 191.448	Volume: 175
Hydrophobic surface: 209.738	Hydrophilic surface: 191.252

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

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Parent related molecule:

MMs03587291
PUBCHEM-ZINC06186192