MMsINC Database Search


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

MMsINC code: MMs02689910

Type: Neutral
Formula: C₁₀H₈NS₂+

SMILES:

s1c2[n+](cc3c(c2cc1)csc3)C

InChI:

InChI=1/C10H8NS2/c1-11-4-7-5-12-6-9(7)8-2-3-13-10(8)11/h2-6H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0828 kcal/mol

Physical Properties
Molecular Weight: 206.313 g/mol	logS: -3.79292	SlogP: 3.2997	Reactive groups: 0

Topological Properties
Globularity: 0.0178818	Sterimol/B1: 2.1913	Sterimol/B2: 2.40076	Sterimol/B3: 2.51316
Sterimol/B4: 7.0731	Sterimol/L: 10.8865

Surface and Volume Properties
Accessible surface: 373.019	Positive charged surface: 184.91	Negative charged surface: 172.271	Volume: 185.75
Hydrophobic surface: 326.908	Hydrophilic surface: 46.111

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.