MMsINC Database Search


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

MMsINC code: MMs00576198

Type: Neutral
Formula: C₁₁H₁₅NS₂

SMILES:

s1cccc1C(=S)NC1CCCCC1

InChI:

InChI=1/C11H15NS2/c13-11(10-7-4-8-14-10)12-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4099 kcal/mol

Physical Properties
Molecular Weight: 225.38 g/mol	logS: -4.04378	SlogP: 3.3459	Reactive groups: 0

Topological Properties
Globularity: 0.0876478	Sterimol/B1: 3.23462	Sterimol/B2: 3.45068	Sterimol/B3: 3.85478
Sterimol/B4: 4.26262	Sterimol/L: 13.8546

Surface and Volume Properties
Accessible surface: 436.53	Positive charged surface: 242.06	Negative charged surface: 194.471	Volume: 220.375
Hydrophobic surface: 371.486	Hydrophilic surface: 65.044

Pharmacophoric Properties
Hydrogen bond donors: 1	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.