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MMsINC code: MMs03076135

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.944 kcal/mol

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

Topological Properties
Globularity: 0.172645	Sterimol/B1: 2.12835	Sterimol/B2: 3.41132	Sterimol/B3: 4.4755
Sterimol/B4: 5.40678	Sterimol/L: 11.3181

Surface and Volume Properties
Accessible surface: 378.902	Positive charged surface: 200.511	Negative charged surface: 178.391	Volume: 172.875
Hydrophobic surface: 171.76	Hydrophilic surface: 207.142

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:

MMs03076134
PUBCHEM-ZINC03785911