MMsINC Database Search


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MMsINC code: MMs02404198

Type: Neutral
Formula: C₆H₁₃NO₂S

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)/t4-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9575 kcal/mol

Physical Properties
Molecular Weight: 163.241 g/mol	logS: -1.12239	SlogP: 0.4968	Reactive groups: 1

Topological Properties
Globularity: 0.313158	Sterimol/B1: 3.31303	Sterimol/B2: 3.37842	Sterimol/B3: 3.89795
Sterimol/B4: 4.0496	Sterimol/L: 10.0262

Surface and Volume Properties
Accessible surface: 328.413	Positive charged surface: 202.1	Negative charged surface: 126.313	Volume: 153.375
Hydrophobic surface: 133.27	Hydrophilic surface: 195.143

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02404199
NCID-ZINC04775677