MMsINC Database Search


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

MMsINC code: MMs02454958

Type: Neutral
Formula: C₅H₁₁NO₃S₂

SMILES:

S(=O)(CSCC(N)C(O)=O)C

InChI:

InChI=1/C5H11NO3S2/c1-11(9)3-10-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7656 kcal/mol

Physical Properties
Molecular Weight: 197.279 g/mol	logS: -0.23577	SlogP: -0.5325	Reactive groups: 0

Topological Properties
Globularity: 0.114491	Sterimol/B1: 2.75752	Sterimol/B2: 3.15845	Sterimol/B3: 3.79234
Sterimol/B4: 4.1117	Sterimol/L: 11.7472

Surface and Volume Properties
Accessible surface: 376.385	Positive charged surface: 236.473	Negative charged surface: 139.912	Volume: 165.5
Hydrophobic surface: 169.346	Hydrophilic surface: 207.039

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.