MMsINC Database Search


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

MMsINC code: MMs02827963

Type: Neutral
Formula: C₁₂H₁₅NS₂

SMILES:

s1c2c(nc1SCCCCC)cccc2

InChI:

InChI=1/C12H15NS2/c1-2-3-6-9-14-12-13-10-7-4-5-8-11(10)15-12/h4-5,7-8H,2-3,6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5339 kcal/mol

Physical Properties
Molecular Weight: 237.391 g/mol	logS: -5.25255	SlogP: 4.5786	Reactive groups: 0

Topological Properties
Globularity: 0.0134735	Sterimol/B1: 2.37543	Sterimol/B2: 2.37609	Sterimol/B3: 3.21019
Sterimol/B4: 4.92259	Sterimol/L: 17.1218

Surface and Volume Properties
Accessible surface: 482.818	Positive charged surface: 284.354	Negative charged surface: 198.464	Volume: 235.25
Hydrophobic surface: 384.893	Hydrophilic surface: 97.925

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.