MMsINC Database Search


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

MMsINC code: MMs01316991

Type: Neutral
Formula: C₁₀H₁₀N₂OS

SMILES:

S1CC(=O)N=C1NCc1ccccc1

InChI:

InChI=1/C10H10N2OS/c13-9-7-14-10(12-9)11-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.88777 kcal/mol

Physical Properties
Molecular Weight: 206.269 g/mol	logS: -3.20977	SlogP: 1.672	Reactive groups: 0

Topological Properties
Globularity: 0.0620125	Sterimol/B1: 3.58166	Sterimol/B2: 3.61742	Sterimol/B3: 3.6188
Sterimol/B4: 3.81287	Sterimol/L: 13.5113

Surface and Volume Properties
Accessible surface: 417.976	Positive charged surface: 230.371	Negative charged surface: 187.606	Volume: 190.5
Hydrophobic surface: 270.841	Hydrophilic surface: 147.135

Pharmacophoric Properties
Hydrogen bond donors: 1	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.