MMsINC Database Search


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

MMsINC code: MMs00067261

Type: Neutral
Formula: C₁₃H₁₆N₂OS

SMILES:

S=C1NC(C=C(N1c1ccccc1O)C)(C)C

InChI:

InChI=1/C13H16N2OS/c1-9-8-13(2,3)14-12(17)15(9)10-6-4-5-7-11(10)16/h4-8,16H,1-3H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1746 kcal/mol

Physical Properties
Molecular Weight: 248.35 g/mol	logS: -3.79582	SlogP: 2.7691	Reactive groups: 0

Topological Properties
Globularity: 0.192872	Sterimol/B1: 2.26646	Sterimol/B2: 2.29555	Sterimol/B3: 5.04422
Sterimol/B4: 6.87989	Sterimol/L: 12.5651

Surface and Volume Properties
Accessible surface: 453.375	Positive charged surface: 263.336	Negative charged surface: 190.039	Volume: 242.375
Hydrophobic surface: 301.956	Hydrophilic surface: 151.419

Pharmacophoric Properties
Hydrogen bond donors: 2	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.