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MMsINC code: MMs03430209

Type: Neutral
Formula: C₈H₁₆N₂O₃S

SMILES:

SC(O)(O)C1N(CCC1)C(=O)C(N)C

InChI:

InChI=1/C8H16N2O3S/c1-5(9)7(11)10-4-2-3-6(10)8(12,13)14/h5-6,12-14H,2-4,9H2,1H3/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1794 kcal/mol

Physical Properties
Molecular Weight: 220.293 g/mol	logS: -0.92337	SlogP: -1.1072	Reactive groups: 1

Topological Properties
Globularity: 0.201238	Sterimol/B1: 2.46188	Sterimol/B2: 4.15371	Sterimol/B3: 4.23126
Sterimol/B4: 4.89811	Sterimol/L: 11.3118

Surface and Volume Properties
Accessible surface: 396.455	Positive charged surface: 267.352	Negative charged surface: 129.102	Volume: 199
Hydrophobic surface: 195.107	Hydrophilic surface: 201.348

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03430210
PUBCHEM-ZINC05888205