MMsINC Database Search


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

IBS-ZINC00501234

MMsINC code: MMs01741340

Type: Neutral
Formula: C₅H₇NO₂S₂

SMILES:

S1CCN(CC(O)=O)C1=S

InChI:

InChI=1/C5H7NO2S2/c7-4(8)3-6-1-2-10-5(6)9/h1-3H2,(H,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4878 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 177.248 g/mol	logS: -2.32154	SlogP: 0.4047	Reactive groups: 0

Topological Properties
Globularity: 0.163035	Sterimol/B1: 2.28699	Sterimol/B2: 2.76966	Sterimol/B3: 3.4751
Sterimol/B4: 6.01978	Sterimol/L: 9.9741

Surface and Volume Properties
Accessible surface: 333.254	Positive charged surface: 176.607	Negative charged surface: 156.648	Volume: 145.125
Hydrophobic surface: 117.435	Hydrophilic surface: 215.819

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01741341
IBS-ZINC00501234