MMsINC Database Search


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

MMsINC code: MMs01493137

Type: Neutral
Formula: C₁₂H₁₆N₂S

SMILES:

S1CC(N=C1Nc1ccc(cc1C)C)C

InChI:

InChI=1/C12H16N2S/c1-8-4-5-11(9(2)6-8)14-12-13-10(3)7-15-12/h4-6,10H,7H2,1-3H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.024 kcal/mol

Physical Properties
Molecular Weight: 220.34 g/mol	logS: -3.84002	SlogP: 3.20664	Reactive groups: 0

Topological Properties
Globularity: 0.0491421	Sterimol/B1: 2.54653	Sterimol/B2: 2.83462	Sterimol/B3: 3.20036
Sterimol/B4: 5.88888	Sterimol/L: 14.062

Surface and Volume Properties
Accessible surface: 448.492	Positive charged surface: 295.356	Negative charged surface: 153.136	Volume: 222.75
Hydrophobic surface: 363.434	Hydrophilic surface: 85.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.