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MMsINC code: MMs02671870

Type: Ionized
Formula: C₇H₁₂NO₃S-

SMILES:

SCC(NC(=O)C(C)C)C(=O)[O-]

InChI:

InChI=1/C7H13NO3S/c1-4(2)6(9)8-5(3-12)7(10)11/h4-5,12H,3H2,1-2H3,(H,8,9)(H,10,11)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0085 kcal/mol

Physical Properties
Molecular Weight: 190.243 g/mol	logS: -1.41876	SlogP: -1.1931	Reactive groups: 1

Topological Properties
Globularity: 0.0969406	Sterimol/B1: 2.5896	Sterimol/B2: 2.72724	Sterimol/B3: 3.27083
Sterimol/B4: 6.11025	Sterimol/L: 11.0151

Surface and Volume Properties
Accessible surface: 380.543	Positive charged surface: 202.58	Negative charged surface: 177.963	Volume: 173.875
Hydrophobic surface: 176.781	Hydrophilic surface: 203.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02671869
PUBCHEM-ZINC00391112