MMsINC Database Search


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MMsINC code: MMs02114199

Type: Neutral
Formula: C₅H₇NO₄S

SMILES:

S1CC(NC1C(O)=O)C(O)=O

InChI:

InChI=1/C5H7NO4S/c7-4(8)2-1-11-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)/t2-,3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2051 kcal/mol

Physical Properties
Molecular Weight: 177.18 g/mol	logS: -0.37061	SlogP: -0.8133	Reactive groups: 0

Topological Properties
Globularity: 0.126215	Sterimol/B1: 2.69552	Sterimol/B2: 2.94406	Sterimol/B3: 3.11099
Sterimol/B4: 4.73876	Sterimol/L: 10.7033

Surface and Volume Properties
Accessible surface: 330.736	Positive charged surface: 188.078	Negative charged surface: 142.658	Volume: 137.875
Hydrophobic surface: 80.8307	Hydrophilic surface: 249.9053

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs02114200
KEYORGANICS-ZINC03883776