MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02860349

Type: Neutral
Formula: C₆H₁₄N₂O₂S

SMILES:

S(CCC(N)C(O)=O)CCN

InChI:

InChI=1/C6H14N2O2S/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4837 kcal/mol

Physical Properties
Molecular Weight: 178.256 g/mol	logS: -0.16275	SlogP: -0.5197	Reactive groups: 0

Topological Properties
Globularity: 0.0495949	Sterimol/B1: 2.69598	Sterimol/B2: 2.88343	Sterimol/B3: 3.22165
Sterimol/B4: 4.12536	Sterimol/L: 13.7408

Surface and Volume Properties
Accessible surface: 400.876	Positive charged surface: 292.876	Negative charged surface: 108.001	Volume: 169.625
Hydrophobic surface: 155.338	Hydrophilic surface: 245.538

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02860350
PUBCHEM-ZINC02033976