MMsINC Database Search


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MMsINC code: MMs03462659

Type: Neutral
Formula: C₅H₁₀NO₂S-

SMILES:

SC(C([NH-])C(O)=O)(C)C

InChI:

InChI=1/C5H10NO2S/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/q-1/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0361 kcal/mol

Physical Properties
Molecular Weight: 148.206 g/mol	logS: -0.94501	SlogP: 0.4309	Reactive groups: 1

Topological Properties
Globularity: 0.380686	Sterimol/B1: 2.10859	Sterimol/B2: 3.28111	Sterimol/B3: 4.24729
Sterimol/B4: 4.5567	Sterimol/L: 8.85951

Surface and Volume Properties
Accessible surface: 308.487	Positive charged surface: 165.142	Negative charged surface: 143.346	Volume: 134.625
Hydrophobic surface: 111.451	Hydrophilic surface: 197.036

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.