MMsINC Database Search


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

MMsINC code: MMs02365427

Type: Neutral
Formula: C₄H₁₀N₂O₃S

SMILES:

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

InChI:

InChI=1/C4H10N2O3S/c1-10(6,9)2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3297 kcal/mol

Physical Properties
Molecular Weight: 166.201 g/mol	logS: 0.48168	SlogP: -1.4896	Reactive groups: 0

Topological Properties
Globularity: 0.22765	Sterimol/B1: 2.36223	Sterimol/B2: 2.88166	Sterimol/B3: 4.28484
Sterimol/B4: 4.54027	Sterimol/L: 9.67327

Surface and Volume Properties
Accessible surface: 333.444	Positive charged surface: 197.815	Negative charged surface: 135.629	Volume: 137.5
Hydrophobic surface: 109.984	Hydrophilic surface: 223.46

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

MMs02365428
NCID-ZINC01757462