MMsINC Database Search


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

MMsINC code: MMs01245176

Type: Tautomer
Formula: C₈H₁₁NO₃S₃

SMILES:

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

InChI:

InChI=1/C8H11NO3S3/c1-14-3-2-5(7(11)12)9-6(10)4-15-8(9)13/h5H,2-4H2,1H3,(H,11,12)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3768 kcal/mol

Physical Properties
Molecular Weight: 265.378 g/mol	logS: -3.68388	SlogP: 1.053	Reactive groups: 0

Topological Properties
Globularity: 0.164828	Sterimol/B1: 3.81736	Sterimol/B2: 4.75293	Sterimol/B3: 4.84894
Sterimol/B4: 5.15885	Sterimol/L: 11.5216

Surface and Volume Properties
Accessible surface: 433.136	Positive charged surface: 204.195	Negative charged surface: 228.941	Volume: 214.25
Hydrophobic surface: 182.523	Hydrophilic surface: 250.613

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs01245175
ENAMINE-ZINC01870907