MMsINC Database Search


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

MMsINC code: MMs02615569

Type: Neutral
Formula: C₁₂H₁₆N₂OS

SMILES:

S(CC=C)C(=O)NC(C)(C)c1ccncc1

InChI:

InChI=1/C12H16N2OS/c1-4-9-16-11(15)14-12(2,3)10-5-7-13-8-6-10/h4-8H,1,9H2,2-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3722 kcal/mol

Physical Properties
Molecular Weight: 236.339 g/mol	logS: -2.47136	SlogP: 3.257	Reactive groups: 0

Topological Properties
Globularity: 0.0733398	Sterimol/B1: 2.16982	Sterimol/B2: 2.51494	Sterimol/B3: 4.56405
Sterimol/B4: 6.44165	Sterimol/L: 15.612

Surface and Volume Properties
Accessible surface: 470.288	Positive charged surface: 299.891	Negative charged surface: 170.396	Volume: 235.625
Hydrophobic surface: 305.467	Hydrophilic surface: 164.821

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.