MMsINC Database Search


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MMsINC code: MMs03210702

Type: Neutral
Formula: C₅H₁₀N₂O₂S

SMILES:

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

InChI:

InChI=1/C5H10N2O2S/c1-3(10)5(9)7-2-4(6)8/h3,10H,2H2,1H3,(H2,6,8)(H,7,9)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5432 kcal/mol

Physical Properties
Molecular Weight: 162.213 g/mol	logS: -1.35734	SlogP: -1.0938	Reactive groups: 1

Topological Properties
Globularity: 0.0672732	Sterimol/B1: 2.29104	Sterimol/B2: 2.46795	Sterimol/B3: 3.48709
Sterimol/B4: 4.57559	Sterimol/L: 11.8039

Surface and Volume Properties
Accessible surface: 348.396	Positive charged surface: 214.531	Negative charged surface: 133.865	Volume: 144.875
Hydrophobic surface: 124.156	Hydrophilic surface: 224.24

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.