MMsINC Database Search


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

MMsINC code: MMs03210700

Type: Neutral
Formula: C₇H₁₁NO₃S₂

SMILES:

S1CC(N(C1)C(=O)C(S)C)C(O)=O

InChI:

InChI=1/C7H11NO3S2/c1-4(12)6(9)8-3-13-2-5(8)7(10)11/h4-5,12H,2-3H2,1H3,(H,10,11)/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0521 kcal/mol

Physical Properties
Molecular Weight: 221.301 g/mol	logS: -1.81485	SlogP: 0.2908	Reactive groups: 1

Topological Properties
Globularity: 0.155687	Sterimol/B1: 2.1161	Sterimol/B2: 3.68558	Sterimol/B3: 4.70644
Sterimol/B4: 5.02086	Sterimol/L: 10.7904

Surface and Volume Properties
Accessible surface: 381.782	Positive charged surface: 209.137	Negative charged surface: 172.645	Volume: 185
Hydrophobic surface: 155.654	Hydrophilic surface: 226.128

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

MMs03210701
PUBCHEM-ZINC05138704