MMsINC Database Search


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MMsINC code: MMs00717014

Type: Neutral
Formula: C₂₂H₂₀N₆S

SMILES:

S=C(Nc1cc2nc(c(nc2cc1)-c1ncccc1)-c1ncccc1)NCCC

InChI:

InChI=1/C22H20N6S/c1-2-11-25-22(29)26-15-9-10-16-19(14-15)28-21(18-8-4-6-13-24-18)20(27-16)17-7-3-5-12-23-17/h3-10,12-14H,2,11H2,1H3,(H2,25,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.452 kcal/mol

Physical Properties
Molecular Weight: 400.51 g/mol	logS: -4.68469	SlogP: 4.4502	Reactive groups: 0

Topological Properties
Globularity: 0.030001	Sterimol/B1: 2.94032	Sterimol/B2: 3.91045	Sterimol/B3: 4.70996
Sterimol/B4: 7.09945	Sterimol/L: 20.4769

Surface and Volume Properties
Accessible surface: 685.643	Positive charged surface: 445.641	Negative charged surface: 240.001	Volume: 382.875
Hydrophobic surface: 514.588	Hydrophilic surface: 171.055

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.