MMsINC Database Search


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MMsINC code: MMs01727444

Type: Ionized
Formula: C₅H₈NO₃S-

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)/p-1/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.951 kcal/mol

Physical Properties
Molecular Weight: 162.189 g/mol	logS: -1.33507	SlogP: -1.8292	Reactive groups: 1

Topological Properties
Globularity: 0.129814	Sterimol/B1: 2.51998	Sterimol/B2: 3.33847	Sterimol/B3: 3.53066
Sterimol/B4: 4.62763	Sterimol/L: 11.3523

Surface and Volume Properties
Accessible surface: 342.687	Positive charged surface: 172.27	Negative charged surface: 170.417	Volume: 137.875
Hydrophobic surface: 133.678	Hydrophilic surface: 209.009

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

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Parent related molecule:

MMs01727443
FDA-ZINC03831551