MMsINC Database Search


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

MMsINC code: MMs01419092

Type: Neutral
Formula: C₁₈H₂₀N₄S

SMILES:

s1c2CC(CCc2c2c1nc(nc2NCc1cccnc1)C)C

InChI:

InChI=1/C18H20N4S/c1-11-5-6-14-15(8-11)23-18-16(14)17(21-12(2)22-18)20-10-13-4-3-7-19-9-13/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,20,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6777 kcal/mol

Physical Properties
Molecular Weight: 324.452 g/mol	logS: -4.76647	SlogP: 4.39796	Reactive groups: 0

Topological Properties
Globularity: 0.0732727	Sterimol/B1: 2.3199	Sterimol/B2: 3.39885	Sterimol/B3: 3.82233
Sterimol/B4: 11.517	Sterimol/L: 13.2699

Surface and Volume Properties
Accessible surface: 578.394	Positive charged surface: 399.717	Negative charged surface: 173.739	Volume: 313.875
Hydrophobic surface: 491.644	Hydrophilic surface: 86.75

Pharmacophoric Properties
Hydrogen bond donors: 1	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.