MMsINC Database Search


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

MMsINC code: MMs02333966

Type: Neutral
Formula: C₅H₁₂N₂O₂S

SMILES:

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

InChI:

InChI=1/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8286 kcal/mol

Physical Properties
Molecular Weight: 164.229 g/mol	logS: 0.03902	SlogP: -0.9098	Reactive groups: 0

Topological Properties
Globularity: 0.060571	Sterimol/B1: 2.57586	Sterimol/B2: 3.20293	Sterimol/B3: 3.48805
Sterimol/B4: 3.6149	Sterimol/L: 12.3814

Surface and Volume Properties
Accessible surface: 372.255	Positive charged surface: 270.614	Negative charged surface: 101.641	Volume: 153
Hydrophobic surface: 128.382	Hydrophilic surface: 243.873

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

MMs02333967
NCID-ZINC01705407