MMsINC Database Search


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MMsINC code: MMs00003885

Type: Ionized
Formula: C₆H₁₀NO₂S-

SMILES:

S1CC(NC1CC)C(=O)[O-]

InChI:

InChI=1/C6H11NO2S/c1-2-5-7-4(3-10-5)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)/p-1/t4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5552 kcal/mol

Physical Properties
Molecular Weight: 160.217 g/mol	logS: -1.1642	SlogP: -0.8226	Reactive groups: 0

Topological Properties
Globularity: 0.10049	Sterimol/B1: 2.86903	Sterimol/B2: 3.06175	Sterimol/B3: 3.71574
Sterimol/B4: 3.95771	Sterimol/L: 11.1442

Surface and Volume Properties
Accessible surface: 337.011	Positive charged surface: 201.262	Negative charged surface: 135.749	Volume: 143.875
Hydrophobic surface: 169.826	Hydrophilic surface: 167.185

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:

MMs00003884
ACROSORGANICS-ZINC00086734