MMsINC Database Search


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

MMsINC code: MMs02356973

Type: Neutral
Formula: C₁₀H₄O₂S₂

SMILES:

s1c2c(cc1)C(=O)c1c(csc1)C2=O

InChI:

InChI=1/C10H4O2S2/c11-8-5-1-2-14-10(5)9(12)7-4-13-3-6(7)8/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6636 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -3.34542	SlogP: 2.585	Reactive groups: 0

Topological Properties
Globularity: 0.00422001	Sterimol/B1: 2.20227	Sterimol/B2: 2.34916	Sterimol/B3: 3.58834
Sterimol/B4: 5.27143	Sterimol/L: 11.8994

Surface and Volume Properties
Accessible surface: 364.463	Positive charged surface: 100.947	Negative charged surface: 263.516	Volume: 175.75
Hydrophobic surface: 281.643	Hydrophilic surface: 82.82

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:

Ions/Tautomers related molecules: no related molecules available.