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MMsINC code: MMs03263505

Type: Neutral
Formula: C₈H₁₄N₂O₃S

SMILES:

SCC(N)C(=O)N1CCCC1C(O)=O

InChI:

InChI=1/C8H14N2O3S/c9-5(4-14)7(11)10-3-1-2-6(10)8(12)13/h5-6,14H,1-4,9H2,(H,12,13)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4147 kcal/mol

Physical Properties
Molecular Weight: 218.277 g/mol	logS: -0.88516	SlogP: -0.6809	Reactive groups: 1

Topological Properties
Globularity: 0.175109	Sterimol/B1: 2.26942	Sterimol/B2: 3.35564	Sterimol/B3: 3.75249
Sterimol/B4: 6.32165	Sterimol/L: 11.4543

Surface and Volume Properties
Accessible surface: 404.732	Positive charged surface: 266.407	Negative charged surface: 138.324	Volume: 193.75
Hydrophobic surface: 199.628	Hydrophilic surface: 205.104

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

MMs03263506
PUBCHEM-ZINC05419873