MMsINC Database Search


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MMsINC code: MMs03201896

Type: Neutral
Formula: C₅H₁₀N₂O₂S

SMILES:

SCCC(=O)NCC(=O)N

InChI:

InChI=1/C5H10N2O2S/c6-4(8)3-7-5(9)1-2-10/h10H,1-3H2,(H2,6,8)(H,7,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.9533 kcal/mol

Physical Properties
Molecular Weight: 162.213 g/mol	logS: -0.91205	SlogP: -1.0922	Reactive groups: 1

Topological Properties
Globularity: 0.0259617	Sterimol/B1: 2.37488	Sterimol/B2: 2.37529	Sterimol/B3: 2.79026
Sterimol/B4: 3.79593	Sterimol/L: 13.2305

Surface and Volume Properties
Accessible surface: 353.358	Positive charged surface: 230.426	Negative charged surface: 122.932	Volume: 143.875
Hydrophobic surface: 138.326	Hydrophilic surface: 215.032

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.