MMsINC Database Search


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

MMsINC code: MMs02231226

Type: Neutral
Formula: C₁₄H₁₅NS

SMILES:

S(CCCc1ccncc1)c1ccccc1

InChI:

InChI=1/C14H15NS/c1-2-6-14(7-3-1)16-12-4-5-13-8-10-15-11-9-13/h1-3,6-11H,4-5,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6131 kcal/mol

Physical Properties
Molecular Weight: 229.347 g/mol	logS: -3.17928	SlogP: 3.80647	Reactive groups: 0

Topological Properties
Globularity: 0.0557231	Sterimol/B1: 3.36819	Sterimol/B2: 3.62155	Sterimol/B3: 3.62353
Sterimol/B4: 4.50837	Sterimol/L: 15.985

Surface and Volume Properties
Accessible surface: 481.525	Positive charged surface: 301.185	Negative charged surface: 180.34	Volume: 238.625
Hydrophobic surface: 431.782	Hydrophilic surface: 49.743

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.