MMsINC Database Search


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

MMsINC code: MMs01058970

Type: Neutral
Formula: C₂₀H₁₈N₄OS

SMILES:

s1cccc1CNC(=O)Cc1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C20H18N4OS/c1-14-23-18-5-2-10-21-20(18)24(14)16-8-6-15(7-9-16)12-19(25)22-13-17-4-3-11-26-17/h2-11H,12-13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6077 kcal/mol

Physical Properties
Molecular Weight: 362.457 g/mol	logS: -5.27583	SlogP: 3.91569	Reactive groups: 0

Topological Properties
Globularity: 0.0362688	Sterimol/B1: 1.99724	Sterimol/B2: 3.39735	Sterimol/B3: 3.9621
Sterimol/B4: 8.43152	Sterimol/L: 20.21

Surface and Volume Properties
Accessible surface: 648.697	Positive charged surface: 385.121	Negative charged surface: 263.576	Volume: 344.5
Hydrophobic surface: 565.33	Hydrophilic surface: 83.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.