MMsINC Database Search


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

MMsINC code: MMs02543842

Type: Neutral
Formula: C₁₀H₁₁NS

SMILES:

S=C=NCCc1ccc(cc1)C

InChI:

InChI=1/C10H11NS/c1-9-2-4-10(5-3-9)6-7-11-8-12/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4391 kcal/mol

Physical Properties
Molecular Weight: 177.271 g/mol	logS: -3.0479	SlogP: 2.64029	Reactive groups: 1

Topological Properties
Globularity: 0.0600912	Sterimol/B1: 2.78741	Sterimol/B2: 3.34358	Sterimol/B3: 3.51936
Sterimol/B4: 4.11004	Sterimol/L: 14.0732

Surface and Volume Properties
Accessible surface: 406.855	Positive charged surface: 211.389	Negative charged surface: 195.466	Volume: 182.875
Hydrophobic surface: 284.334	Hydrophilic surface: 122.521

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.