MMsINC Database Search


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

NCID-ZINC01708390

MMsINC code: MMs02336213

Type: Ionized
Formula: C₇H₅O₂S₂-

SMILES:

s1cccc1CC(=S)C(=O)[O-]

InChI:

InChI=1/C7H6O2S2/c8-7(9)6(10)4-5-2-1-3-11-5/h1-3H,4H2,(H,8,9)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2649 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 185.247 g/mol	logS: -3.0675	SlogP: 0.41037	Reactive groups: 0

Topological Properties
Globularity: 0.159921	Sterimol/B1: 2.70621	Sterimol/B2: 3.27107	Sterimol/B3: 3.57045
Sterimol/B4: 4.79487	Sterimol/L: 10.0807

Surface and Volume Properties
Accessible surface: 342.695	Positive charged surface: 115.061	Negative charged surface: 227.634	Volume: 155
Hydrophobic surface: 201.136	Hydrophilic surface: 141.559

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02336212
NCID-ZINC01708390