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PUBCHEM-ZINC06753377

MMsINC code: MMs03850440

Type: Ionized
Formula: C₃H₆NO₃S-

SMILES:

[SH](=O)CC(N)C(=O)[O-]

InChI:

InChI=1/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,8H,1,4H2,(H,5,6)/p-1/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7341 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.151 g/mol	logS: -0.41017	SlogP: -2.9911	Reactive groups: 0

Topological Properties
Globularity: 0.187558	Sterimol/B1: 2.78078	Sterimol/B2: 3.00236	Sterimol/B3: 3.16932
Sterimol/B4: 4.12141	Sterimol/L: 9.22069

Surface and Volume Properties
Accessible surface: 279.771	Positive charged surface: 162.281	Negative charged surface: 117.49	Volume: 105.125
Hydrophobic surface: 104.487	Hydrophilic surface: 175.284

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03850439
PUBCHEM-ZINC06753377