MMsINC Database Search


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

MMsINC code: MMs03356287

Type: Neutral
Formula: C₁₁H₁₃NS₃

SMILES:

s1c2c(nc1SCCSCC)cccc2

InChI:

InChI=1/C11H13NS3/c1-2-13-7-8-14-11-12-9-5-3-4-6-10(9)15-11/h3-6H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7908 kcal/mol

Physical Properties
Molecular Weight: 255.43 g/mol	logS: -5.01222	SlogP: 4.1415	Reactive groups: 0

Topological Properties
Globularity: 0.0105019	Sterimol/B1: 2.37529	Sterimol/B2: 2.3759	Sterimol/B3: 3.20465
Sterimol/B4: 4.85431	Sterimol/L: 17.5534

Surface and Volume Properties
Accessible surface: 488.661	Positive charged surface: 275.654	Negative charged surface: 213.007	Volume: 236.5
Hydrophobic surface: 359.334	Hydrophilic surface: 129.327

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.