MMsINC Database Search


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

MMsINC code: MMs01342374

Type: Neutral
Formula: C₂₀H₂₀N₄S

SMILES:

s1c2CC(CCc2c2c1ncnc2-n1c2cc(C)c(cc2nc1)C)C

InChI:

InChI=1/C20H20N4S/c1-11-4-5-14-17(6-11)25-20-18(14)19(21-9-22-20)24-10-23-15-7-12(2)13(3)8-16(15)24/h7-11H,4-6H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5891 kcal/mol

Physical Properties
Molecular Weight: 348.474 g/mol	logS: -7.55337	SlogP: 4.77178	Reactive groups: 0

Topological Properties
Globularity: 0.170788	Sterimol/B1: 3.10149	Sterimol/B2: 4.37043	Sterimol/B3: 4.70447
Sterimol/B4: 9.01869	Sterimol/L: 14.3813

Surface and Volume Properties
Accessible surface: 576.65	Positive charged surface: 367.957	Negative charged surface: 205.91	Volume: 334.125
Hydrophobic surface: 462.574	Hydrophilic surface: 114.076

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.