MMsINC Database Search


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MMsINC code: MMs00665023

Type: Neutral
Formula: C₂₀H₂₂N₆OS

SMILES:

S=C(Nc1cc(ccc1)C)NC(Nc1nc(c2cc(OCC)ccc2n1)C)=N

InChI:

InChI=1/C20H22N6OS/c1-4-27-15-8-9-17-16(11-15)13(3)22-19(24-17)25-18(21)26-20(28)23-14-7-5-6-12(2)10-14/h5-11H,4H2,1-3H3,(H4,21,22,23,24,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.611 kcal/mol

Physical Properties
Molecular Weight: 394.503 g/mol	logS: -7.43248	SlogP: 3.97861	Reactive groups: 0

Topological Properties
Globularity: 0.0155607	Sterimol/B1: 2.54599	Sterimol/B2: 3.074	Sterimol/B3: 3.31811
Sterimol/B4: 8.43548	Sterimol/L: 21.9252

Surface and Volume Properties
Accessible surface: 696.194	Positive charged surface: 441.169	Negative charged surface: 249.643	Volume: 372.375
Hydrophobic surface: 489.312	Hydrophilic surface: 206.882

Pharmacophoric Properties
Hydrogen bond donors: 4	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.