MMsINC Database Search


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MMsINC code: MMs02404201

Type: Ionized
Formula: C₆H₁₂NO₂S-

SMILES:

SC(C(N)C(=O)[O-])(CC)C

InChI:

InChI=1/C6H13NO2S/c1-3-6(2,10)4(7)5(8)9/h4,10H,3,7H2,1-2H3,(H,8,9)/p-1/t4-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1826 kcal/mol

Physical Properties
Molecular Weight: 162.233 g/mol	logS: -1.38284	SlogP: -0.8379	Reactive groups: 1

Topological Properties
Globularity: 0.249832	Sterimol/B1: 3.20731	Sterimol/B2: 3.4047	Sterimol/B3: 4.08574
Sterimol/B4: 4.11392	Sterimol/L: 9.58291

Surface and Volume Properties
Accessible surface: 328.48	Positive charged surface: 181.976	Negative charged surface: 146.504	Volume: 153.375
Hydrophobic surface: 138.245	Hydrophilic surface: 190.235

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

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:

MMs02404200
NCID-ZINC04775678