MMsINC Database Search


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MMsINC code: MMs00708838

Type: Neutral
Formula: C₂₀H₂₂N₆OS

SMILES:

S=C(Nc1c(cccc1C)C)NC(Nc1nc(c2cc(OC)ccc2n1)C)=N

InChI:

InChI=1/C20H22N6OS/c1-11-6-5-7-12(2)17(11)24-20(28)26-18(21)25-19-22-13(3)15-10-14(27-4)8-9-16(15)23-19/h5-10H,1-4H3,(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)=100.309 kcal/mol

Physical Properties
Molecular Weight: 394.503 g/mol	logS: -6.95229	SlogP: 3.89693	Reactive groups: 0

Topological Properties
Globularity: 0.0790687	Sterimol/B1: 2.40643	Sterimol/B2: 4.509	Sterimol/B3: 6.71669
Sterimol/B4: 7.61826	Sterimol/L: 16.4939

Surface and Volume Properties
Accessible surface: 655.839	Positive charged surface: 418.746	Negative charged surface: 231.514	Volume: 369.375
Hydrophobic surface: 492.76	Hydrophilic surface: 163.079

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.