MMsINC Database Search


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

MMsINC code: MMs03887986

Type: Neutral
Formula: C₈H₁₇NO₄S

SMILES:

S(=O)(=O)(NC(CC(C)C)C(OC)=O)C

InChI:

InChI=1/C8H17NO4S/c1-6(2)5-7(8(10)13-3)9-14(4,11)12/h6-7,9H,5H2,1-4H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4058 kcal/mol

Physical Properties
Molecular Weight: 223.293 g/mol	logS: -1.36659	SlogP: 0.1233	Reactive groups: 0

Topological Properties
Globularity: 0.206338	Sterimol/B1: 2.08063	Sterimol/B2: 3.87068	Sterimol/B3: 4.86073
Sterimol/B4: 6.06335	Sterimol/L: 10.9221

Surface and Volume Properties
Accessible surface: 423.054	Positive charged surface: 274.587	Negative charged surface: 148.467	Volume: 204.25
Hydrophobic surface: 270.694	Hydrophilic surface: 152.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.