MMsINC Database Search


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

MMsINC code: MMs02311167

Type: Neutral
Formula: C₆H₁₃NO₂S

SMILES:

S(C(C)C)CC(N)C(O)=O

InChI:

InChI=1/C6H13NO2S/c1-4(2)10-3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3874 kcal/mol

Physical Properties
Molecular Weight: 163.241 g/mol	logS: -0.92404	SlogP: 0.5399	Reactive groups: 0

Topological Properties
Globularity: 0.143072	Sterimol/B1: 1.969	Sterimol/B2: 2.97585	Sterimol/B3: 4.05012
Sterimol/B4: 4.74248	Sterimol/L: 11.4392

Surface and Volume Properties
Accessible surface: 363.415	Positive charged surface: 236.433	Negative charged surface: 126.981	Volume: 157.375
Hydrophobic surface: 152.908	Hydrophilic surface: 210.507

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: no related molecules available.