MMsINC Database Search


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

MMsINC code: MMs02468274

Type: Neutral
Formula: C₈H₁₅NO₃S

SMILES:

SC(C(NC(=O)CC)C(O)=O)(C)C

InChI:

InChI=1/C8H15NO3S/c1-4-5(10)9-6(7(11)12)8(2,3)13/h6,13H,4H2,1-3H3,(H,9,10)(H,11,12)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4768 kcal/mol

Physical Properties
Molecular Weight: 205.278 g/mol	logS: -1.61096	SlogP: 0.6742	Reactive groups: 1

Topological Properties
Globularity: 0.159228	Sterimol/B1: 3.33164	Sterimol/B2: 3.65767	Sterimol/B3: 4.28953
Sterimol/B4: 4.57806	Sterimol/L: 12.059

Surface and Volume Properties
Accessible surface: 399.542	Positive charged surface: 244.507	Negative charged surface: 155.036	Volume: 190.625
Hydrophobic surface: 204.783	Hydrophilic surface: 194.759

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02468275
NCID-ZINC05497119