MMsINC Database Search


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

MMsINC code: MMs03239382

Type: Neutral
Formula: C₁₃H₁₃NS

SMILES:

S(C)c1cc(Nc2ccccc2)ccc1

InChI:

InChI=1/C13H13NS/c1-15-13-9-5-8-12(10-13)14-11-6-3-2-4-7-11/h2-10,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0387 kcal/mol

Physical Properties
Molecular Weight: 215.32 g/mol	logS: -4.0266	SlogP: 4.1521	Reactive groups: 0

Topological Properties
Globularity: 0.0528944	Sterimol/B1: 2.44692	Sterimol/B2: 2.45206	Sterimol/B3: 3.45031
Sterimol/B4: 6.54032	Sterimol/L: 12.9915

Surface and Volume Properties
Accessible surface: 437.339	Positive charged surface: 234.765	Negative charged surface: 202.574	Volume: 219.75
Hydrophobic surface: 376.614	Hydrophilic surface: 60.725

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