MMsINC Database Search


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

MMsINC code: MMs02818309

Type: Neutral
Formula: C₈H₉NS

SMILES:

S(CC=C)c1ncccc1

InChI:

InChI=1/C8H9NS/c1-2-7-10-8-5-3-4-6-9-8/h2-6H,1,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3477 kcal/mol

Physical Properties
Molecular Weight: 151.233 g/mol	logS: -1.95563	SlogP: 2.3597	Reactive groups: 0

Topological Properties
Globularity: 0.0374801	Sterimol/B1: 2.31334	Sterimol/B2: 3.26008	Sterimol/B3: 3.81868
Sterimol/B4: 4.0035	Sterimol/L: 12.4116

Surface and Volume Properties
Accessible surface: 357.201	Positive charged surface: 209.983	Negative charged surface: 147.218	Volume: 154.5
Hydrophobic surface: 255.113	Hydrophilic surface: 102.088

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.