MMsINC Database Search


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

NCID-ZINC04877033

MMsINC code: MMs02411283

Type: Tautomer
Formula: C₁₁H₈O₂S₂

SMILES:

s1cccc1C(=O)CC(=O)c1sccc1

InChI:

InChI=1/C11H8O2S2/c12-8(10-3-1-5-14-10)7-9(13)11-4-2-6-15-11/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1482 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -3.2843	SlogP: 3.2653	Reactive groups: 0

Topological Properties
Globularity: 0.00527572	Sterimol/B1: 2.37447	Sterimol/B2: 2.37564	Sterimol/B3: 3.69061
Sterimol/B4: 3.76851	Sterimol/L: 14.5913

Surface and Volume Properties
Accessible surface: 422.048	Positive charged surface: 168.071	Negative charged surface: 253.977	Volume: 205.375
Hydrophobic surface: 360.857	Hydrophilic surface: 61.191

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs02411282
NCID-ZINC04877033