MMsINC Database Search


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

MMsINC code: MMs03134158

Type: Neutral
Formula: C₁₆H₁₅N₃S

SMILES:

s1cc(nc1Nc1ncc(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C16H15N3S/c1-11-3-6-13(7-4-11)14-10-20-16(18-14)19-15-8-5-12(2)9-17-15/h3-10H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2157 kcal/mol

Physical Properties
Molecular Weight: 281.383 g/mol	logS: -4.55926	SlogP: 4.56554	Reactive groups: 0

Topological Properties
Globularity: 0.00421465	Sterimol/B1: 2.50095	Sterimol/B2: 2.56024	Sterimol/B3: 3.85135
Sterimol/B4: 4.45142	Sterimol/L: 18.2919

Surface and Volume Properties
Accessible surface: 535.44	Positive charged surface: 315.905	Negative charged surface: 219.535	Volume: 274
Hydrophobic surface: 480.605	Hydrophilic surface: 54.835

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.