MMsINC Database Search


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MMsINC code: MMs03761518

Type: Neutral
Formula: C₄H₈NO₂S-

SMILES:

S(CC([NH-])C(O)=O)C

InChI:

InChI=1/C4H8NO2S/c1-8-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/q-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5127 kcal/mol

Physical Properties
Molecular Weight: 134.179 g/mol	logS: -0.29401	SlogP: 0.0855	Reactive groups: 0

Topological Properties
Globularity: 0.0939055	Sterimol/B1: 2.64396	Sterimol/B2: 2.89617	Sterimol/B3: 3.19185
Sterimol/B4: 4.2237	Sterimol/L: 10.2677

Surface and Volume Properties
Accessible surface: 307.755	Positive charged surface: 173.076	Negative charged surface: 134.679	Volume: 119.625
Hydrophobic surface: 132.79	Hydrophilic surface: 174.965

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 1	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: no related molecules available.