MMsINC Database Search


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MMsINC code: MMs02442019

Type: Ionized
Formula: C₆H₁₀NO₂S-

SMILES:

S1CNC(C(=O)[O-])C1(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8948 kcal/mol

Physical Properties
Molecular Weight: 160.217 g/mol	logS: -1.11441	SlogP: -0.8226	Reactive groups: 0

Topological Properties
Globularity: 0.423691	Sterimol/B1: 2.51884	Sterimol/B2: 3.81616	Sterimol/B3: 4.6739
Sterimol/B4: 5.00838	Sterimol/L: 7.97251

Surface and Volume Properties
Accessible surface: 316.935	Positive charged surface: 187.622	Negative charged surface: 129.313	Volume: 145.5
Hydrophobic surface: 142.026	Hydrophilic surface: 174.909

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:

MMs02442018
NCID-ZINC05105765