MMsINC Database Search


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

MMsINC code: MMs02375694

Type: Neutral
Formula: C₈H₁₃NO₃S

SMILES:

S1C(C)C(N(C=O)C1(C)C)C(O)=O

InChI:

InChI=1/C8H13NO3S/c1-5-6(7(11)12)9(4-10)8(2,3)13-5/h4-6H,1-3H3,(H,11,12)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3439 kcal/mol

Physical Properties
Molecular Weight: 203.262 g/mol	logS: -1.72755	SlogP: 0.7694	Reactive groups: 0

Topological Properties
Globularity: 0.221501	Sterimol/B1: 2.41677	Sterimol/B2: 3.52318	Sterimol/B3: 3.6828
Sterimol/B4: 5.94846	Sterimol/L: 9.37875

Surface and Volume Properties
Accessible surface: 371.058	Positive charged surface: 226.904	Negative charged surface: 144.154	Volume: 183.75
Hydrophobic surface: 169.125	Hydrophilic surface: 201.933

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02375695
NCID-ZINC01868656