MMsINC Database Search


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

MMsINC code: MMs00008885

Type: Neutral
Formula: C₅H₁₂N₂O₃S

SMILES:

S(=O)(=[NH])(CCC(N)C(O)=O)C

InChI:

InChI=1/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9232 kcal/mol

Physical Properties
Molecular Weight: 180.228 g/mol	logS: 0.27991	SlogP: -1.0995	Reactive groups: 0

Topological Properties
Globularity: 0.0914458	Sterimol/B1: 2.79905	Sterimol/B2: 3.28815	Sterimol/B3: 3.92146
Sterimol/B4: 4.29778	Sterimol/L: 11.4823

Surface and Volume Properties
Accessible surface: 365.48	Positive charged surface: 229.343	Negative charged surface: 136.137	Volume: 154.75
Hydrophobic surface: 142.927	Hydrophilic surface: 222.553

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.