MMsINC Database Search


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MMsINC code: MMs00661116

Type: Neutral
Formula: C₁₉H₂₀N₆OS

SMILES:

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

InChI:

InChI=1/C19H20N6OS/c1-11-5-4-6-13(9-11)22-19(27)25-17(20)24-18-21-12(2)15-10-14(26-3)7-8-16(15)23-18/h4-10H,1-3H3,(H4,20,21,22,23,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.141 kcal/mol

Physical Properties
Molecular Weight: 380.476 g/mol	logS: -7.10527	SlogP: 3.58851	Reactive groups: 0

Topological Properties
Globularity: 0.0120317	Sterimol/B1: 2.23186	Sterimol/B2: 2.38518	Sterimol/B3: 3.59886
Sterimol/B4: 8.33935	Sterimol/L: 19.4511

Surface and Volume Properties
Accessible surface: 651.013	Positive charged surface: 422.245	Negative charged surface: 224.107	Volume: 355
Hydrophobic surface: 467.048	Hydrophilic surface: 183.965

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.