MMsINC Database Search


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

MMsINC code: MMs00493276

Type: Neutral
Formula: C₁₆H₁₅N₃S

SMILES:

s1c2CC(CCc2c(C#N)c1\N=C\c1cccnc1)C

InChI:

InChI=1/C16H15N3S/c1-11-4-5-13-14(8-17)16(20-15(13)7-11)19-10-12-3-2-6-18-9-12/h2-3,6,9-11H,4-5,7H2,1H3/b19-10+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0317 kcal/mol

Physical Properties
Molecular Weight: 281.383 g/mol	logS: -3.97145	SlogP: 3.89012	Reactive groups: 0

Topological Properties
Globularity: 0.0143065	Sterimol/B1: 2.69328	Sterimol/B2: 2.81425	Sterimol/B3: 3.08114
Sterimol/B4: 6.84235	Sterimol/L: 17.273

Surface and Volume Properties
Accessible surface: 523.052	Positive charged surface: 350.911	Negative charged surface: 172.141	Volume: 276.625
Hydrophobic surface: 401.264	Hydrophilic surface: 121.788

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.