MMsINC Database Search


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MMsINC code: MMs00290845

Type: Neutral
Formula: C₆H₇NO₄S

SMILES:

S1CC(=O)N(C(C(O)=O)C)C1=O

InChI:

InChI=1/C6H7NO4S/c1-3(5(9)10)7-4(8)2-12-6(7)11/h3H,2H2,1H3,(H,9,10)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.829703 kcal/mol

Physical Properties
Molecular Weight: 189.191 g/mol	logS: -1.56416	SlogP: 0.1549	Reactive groups: 0

Topological Properties
Globularity: 0.237528	Sterimol/B1: 2.36224	Sterimol/B2: 3.70362	Sterimol/B3: 3.95589
Sterimol/B4: 5.13488	Sterimol/L: 9.80502

Surface and Volume Properties
Accessible surface: 335.797	Positive charged surface: 172.029	Negative charged surface: 163.768	Volume: 148.25
Hydrophobic surface: 111.926	Hydrophilic surface: 223.871

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00290846
ASINEX-ZINC03866149