MMsINC Database Search


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MMsINC code: MMs01727443

Type: Neutral
Formula: C₅H₉NO₃S

SMILES:

SC(C(=O)NCC(O)=O)C

InChI:

InChI=1/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.343 kcal/mol

Physical Properties
Molecular Weight: 163.197 g/mol	logS: -1.07462	SlogP: -0.4945	Reactive groups: 1

Topological Properties
Globularity: 0.101469	Sterimol/B1: 2.29659	Sterimol/B2: 2.63019	Sterimol/B3: 3.96761
Sterimol/B4: 4.26509	Sterimol/L: 11.6868

Surface and Volume Properties
Accessible surface: 347.153	Positive charged surface: 198.677	Negative charged surface: 148.476	Volume: 141.125
Hydrophobic surface: 124.764	Hydrophilic surface: 222.389

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01727444
FDA-ZINC03831551