MMsINC Database Search


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MMsINC code: MMs01849788

Type: Neutral
Formula: C₁₉H₂₀N₆OS

SMILES:

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

InChI:

InChI=1/C19H20N6OS/c1-11-7-8-16-15(9-11)12(2)21-18(23-16)24-17(20)25-19(27)22-13-5-4-6-14(10-13)26-3/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)=117.701 kcal/mol

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

Topological Properties
Globularity: 0.0175335	Sterimol/B1: 2.83318	Sterimol/B2: 2.91017	Sterimol/B3: 3.47939
Sterimol/B4: 7.24638	Sterimol/L: 21.252

Surface and Volume Properties
Accessible surface: 659.777	Positive charged surface: 428.21	Negative charged surface: 226.481	Volume: 352.875
Hydrophobic surface: 474.409	Hydrophilic surface: 185.368

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.